Abstract

The optical properties of a TiN/(Al,Sc)N superstructures deposited on MgO substrates are studied by using first principles approaches. The modifications of the plasmonic response of ultrathin TiN layers when faced to MgO and nitride surfaces are interpreted at the microscopic level, in terms of the electronic structure of the TiN/dielectric interfaces. The hyperbolic behavior of the multi-stacked metamaterial, described both via the effective medium theory and first principles simulations of periodic TiN/(Al,Sc)N superlattices, is closely investigated and directly compared to recent experimental results. The latter comparison underlines the crucial role of quantum confinement especially for the ultrathin dielectric layers.

© 2019 Optical Society of America under the terms of the OSA Open Access Publishing Agreement

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    [Crossref]
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  31. P. Gopal, M. Fornari, S. Curtarolo, L. A. Agapito, L. S. I. Liyanage, and M. Buongiorno Nardelli, “Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional," Phys. Rev. B 91, 245202 (2015).
    [Crossref]
  32. A. Calzolari and M. Buongiorno Nardelli, “Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach,” Sci. Rep. 3, 2999 (2013).
    [Crossref] [PubMed]
  33. All structures were previously optimized by total-energy-and-force calculations employing the PBE exchange-correlation functional, a plane wave basis set with a kinetic energy cutoff of 28 Ry (280 Ry) for the description of Kohn-Sham orbitals(charge density), and ultrasoft pseudopotentials of the Vaderbilt’s type.
  34. Q. Wang, Y. Lu, S. Mishin, Y. Oshmyansky, and D. A. Horsley, “Design, fabrication, and characterization of scandium aluminum nitride-based piezoelectric micromachined ultrasonic transducers,” J. Microelectromech. Sys. 26, 1132–1139 (2017).
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    [Crossref]
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    [Crossref]

2018 (4)

P. Cheben, R. Halir, J. H. Schmid, H. A. Atwater, and D. R. Smith, “Subwavelength integrated photonics,” Nature 560, 565572 (2018).
[Crossref]

A. Alu, V. M. Shalaev, M. Loncar, and V.J. Sorger, “Metasurfaces - from science to applications,” Nanophotonics 7, 949–951 (2018) and references therein.
[Crossref]

M. S. Ullah, A. H. Bin Yousuf, A. D. Es-Sakhi, and M. H. Chowdhury, “Analysis of optical and electronic properties of MoS2 for optoelectronics and FET applications," AIP Conf. Proc. 1957, 020001 (2018).
[Crossref]

D. Shah, A. Catellani, H. Reddy, N. Kinsey, V. M. Shalaev, A. Boltasseva, and A. Calzolari, “Controlling the plasmonic properties of ultrathin TiN films at the atomic level,” ACS Photonics 5, 2816–2824 (2018).
[Crossref]

2017 (5)

A. Catellani and A. Calzolari, “Plasmonic properties of refractory titanium nitride," Phys. Rev. B 95, 115145 (2017).
[Crossref]

D. Shah, H. Reddy, N. Kinsey, V. M. Shalaev, and A. Boltasseva, “Optical properties of plasmonic ultrathin TiN films,” Adv. Opt. Mater. 5, 1700065 (2017).
[Crossref]

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

Q. Wang, Y. Lu, S. Mishin, Y. Oshmyansky, and D. A. Horsley, “Design, fabrication, and characterization of scandium aluminum nitride-based piezoelectric micromachined ultrasonic transducers,” J. Microelectromech. Sys. 26, 1132–1139 (2017).
[Crossref]

D. J. Roth, A. V. Krasavin, A. Wade, W. Dickson, A. Murphy, S. Kéna-Cohen, R. Pollard, G. A. Wurtz, D. Richards, S. A. Maier, and A. V. Zayats, “Spontaneous emission inside a hyperbolic metamaterial waveguide,” ACS Photonics 4, 2513–2521 (2017).
[Crossref]

2016 (3)

A. Nemilentsau, T. Low, and G. Hanson, “Anisotropic 2D materials for tunable hyperbolic plasmonics," Phys. Rev. Lett. 116, 066804 (2016).
[Crossref] [PubMed]

M. Mattheakis, C. A. Valagiannopoulos, and E. Kaxiras, “Epsilon-near-zero behavior from plasmonic Dirac point: Theory and realization using two-dimensional materials," Phys. Rev. B 94, 201404(2016).
[Crossref]

S. S. Kruk, Z. J Wong, E. Pshenay-Severin, K. O’Brien, D. N. Neshev, Y. S. Kivshar, and X. Zhang, “Magnetic hyperbolic optical metamaterials,” Nature Commun. 7, 11329 (2016).
[Crossref]

2015 (8)

P. Mazzolini, P. Gondoni, V. Russo, D. Chrastina, C. S. Casari, and A. Li Bassi, “Tuning of electrical and optical properties of highly conducting and transparent Ta-doped TiO2 polycrystalline films," J. Phys. Chem. C 119, 6988–6997 (2015).
[Crossref]

Y. Wang, Z. Du, Y. Park, C. Chen, X. Zhang, and L. Pan, “Quasi-3D plasmonic coupling scheme for near-field optical lithography and imaging," Opt. Lett. 40, 3918–3921 (2015).
[Crossref] [PubMed]

J. Sun, M I. Shalaev, and N. M. Litchinitser, "Experimental demonstration of a non-resonant hyperlens in the visible spectral range," Nature Commun. 6, 7201 (2015).
[Crossref]

L. Ferrari, C. Wub, D. Lepage, X. Zhang, and Z. Liu, “Hyperbolic metamaterials and their applications,” Prog. Quant. Elect. 20, 1–40 (2015).
[Crossref]

L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, “Reformulation of DFT + U as a pseudohybrid hubbard density functional for accelerated materials discovery," Phys. Rev. X 5, 1–16 (2015).

P. Gopal, M. Fornari, S. Curtarolo, L. A. Agapito, L. S. I. Liyanage, and M. Buongiorno Nardelli, “Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional," Phys. Rev. B 91, 245202 (2015).
[Crossref]

B. Saha, S. Saber, G. V. Naik, A. Boltasseva, E. A. Stach, E. P. Kvam, and T. D. Sands, “Development of epitaxial Alx Sc1−x N for artificially structured metal/semiconductor superlattice metamaterials," Phys. St. Sol. B 252, 251–259 (2015).
[Crossref]

M. Y. Shalaginov, V. V. Vorobyov, J. Liu, M. Ferrera, A. V. Akimov, A. Lagutchev, A. N. Smolyaninovand, V. V. Klimov, J. Irudayaraj, A. V. Kildishev, and A. Boltasseva, “Enhancement of single-photon emission from nitrogen-vacancy centers with TiN/(Al, Sc)N hyperbolic metamaterial,” Laser & Phot. Rev. 9, 120–127 (2015).
[Crossref]

2014 (5)

B. Saha, G. V. Naik, S. Saber, C. Akatay, E. A. Stach, V. M. Shalaev, A. Boltasseva, and T. D. Sands, “TiN/(Al, Sc)N metal/dielectric superlattices and multilayers as hyperbolic metamaterials in the visible spectral range," Phys. Rev. B 90, 125420 (2014).
[Crossref]

D. Lu, J.J. Kan, E. E. Fullerton, and Z. Liu, “Enhancing spontaneous emission rates of molecules using nanopatterned multilayer hyperbolic metamaterials,” Nature Nanotech. 9, 48–53 (2014)
[Crossref]

U. Guler, A. Boltasseva, and V. M. Shalaev, “Refractory plasmonics,” Science 344, 263–264 (2014).
[Crossref] [PubMed]

G. V. Naik, B. Saha, J. Liu, S. M. Saber, E. A. Stach, J. M. K. Irudayaraj, T. D. Sands, V. M. Shalaev, and A. Boltasseva, “Epitaxial superlattices with titanium nitride as a plasmonic component for optical hyperbolic metamaterials,” Proc. Natl. Ac. Sci. 111, 7546–75519 (2014).
[Crossref]

A. Calzolari, A. Ruini, and A. Catellani, “Transparent conductive oxides as near-IR plasmonic materials: the case of Al-doped ZnO derivatives,” ACS Photonics 1, 703–709 (2014).
[Crossref]

2013 (3)

G. V. Naik, V. M. Shalaev, and A. Boltasseva, “Alternative plasmonic materials: beyond gold and silver,” Adv. Mater. 25, 3264–3294 (2013).
[Crossref] [PubMed]

A. Poddubny, I. Iorsh, P. Belov, and Y. Kivshar, “Hyperbolic metamaterials,” Nature Photon. 7, 948–957 (2013).
[Crossref]

A. Calzolari and M. Buongiorno Nardelli, “Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach,” Sci. Rep. 3, 2999 (2013).
[Crossref] [PubMed]

2012 (1)

B. Wang, X. Zhang, F. J. Garcia-Vidal, X. Yuan, and J. Teng, “Strong coupling of surface plasmon polaritons in monolayer graphene sheet arrays," Phys. Rev. Lett. 109, 073901 (2012).
[Crossref] [PubMed]

2011 (1)

G. V. Naik, J. Liu, A. V. Kildishev, V. M. Shalaev, and A. Boltasseva, “Demonstration of Al:ZnO as plasmonic component for near infrared metamaterials,” Proc. Natl. Am. Soc. 111, 3962–3994 (2011).

2009 (1)

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

1998 (1)

S. Nakamura, “The roles of structural imperfections in InGaN-based blue light-emitting diodes and laser diodes,” Science 281, 956–961 (1998).
[Crossref]

1996 (1)

J. P. Perdew, K. Burke, and M. Ernzerhof,,“Generalized gradient approximation made simple,” Phys. Rev. Lett. 77, 3865–3868 (1996).
[Crossref]

1991 (1)

N. Troullier and J. L. Martins, “Efficient pseudopotentials for planewave calculations,” Phys. Rev. B 43, 1993–2006 (1991).
[Crossref]

Agapito, L. A.

L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, “Reformulation of DFT + U as a pseudohybrid hubbard density functional for accelerated materials discovery," Phys. Rev. X 5, 1–16 (2015).

P. Gopal, M. Fornari, S. Curtarolo, L. A. Agapito, L. S. I. Liyanage, and M. Buongiorno Nardelli, “Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional," Phys. Rev. B 91, 245202 (2015).
[Crossref]

Akatay, C.

B. Saha, G. V. Naik, S. Saber, C. Akatay, E. A. Stach, V. M. Shalaev, A. Boltasseva, and T. D. Sands, “TiN/(Al, Sc)N metal/dielectric superlattices and multilayers as hyperbolic metamaterials in the visible spectral range," Phys. Rev. B 90, 125420 (2014).
[Crossref]

Akimov, A. V.

M. Y. Shalaginov, V. V. Vorobyov, J. Liu, M. Ferrera, A. V. Akimov, A. Lagutchev, A. N. Smolyaninovand, V. V. Klimov, J. Irudayaraj, A. V. Kildishev, and A. Boltasseva, “Enhancement of single-photon emission from nitrogen-vacancy centers with TiN/(Al, Sc)N hyperbolic metamaterial,” Laser & Phot. Rev. 9, 120–127 (2015).
[Crossref]

Alu, A.

A. Alu, V. M. Shalaev, M. Loncar, and V.J. Sorger, “Metasurfaces - from science to applications,” Nanophotonics 7, 949–951 (2018) and references therein.
[Crossref]

Andreussi, O.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

Atwater, H. A.

P. Cheben, R. Halir, J. H. Schmid, H. A. Atwater, and D. R. Smith, “Subwavelength integrated photonics,” Nature 560, 565572 (2018).
[Crossref]

Baroni, S.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

Bassi, A. Li

P. Mazzolini, P. Gondoni, V. Russo, D. Chrastina, C. S. Casari, and A. Li Bassi, “Tuning of electrical and optical properties of highly conducting and transparent Ta-doped TiO2 polycrystalline films," J. Phys. Chem. C 119, 6988–6997 (2015).
[Crossref]

Belov, P.

A. Poddubny, I. Iorsh, P. Belov, and Y. Kivshar, “Hyperbolic metamaterials,” Nature Photon. 7, 948–957 (2013).
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Boltasseva, A.

D. Shah, A. Catellani, H. Reddy, N. Kinsey, V. M. Shalaev, A. Boltasseva, and A. Calzolari, “Controlling the plasmonic properties of ultrathin TiN films at the atomic level,” ACS Photonics 5, 2816–2824 (2018).
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D. Shah, H. Reddy, N. Kinsey, V. M. Shalaev, and A. Boltasseva, “Optical properties of plasmonic ultrathin TiN films,” Adv. Opt. Mater. 5, 1700065 (2017).
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B. Saha, S. Saber, G. V. Naik, A. Boltasseva, E. A. Stach, E. P. Kvam, and T. D. Sands, “Development of epitaxial Alx Sc1−x N for artificially structured metal/semiconductor superlattice metamaterials," Phys. St. Sol. B 252, 251–259 (2015).
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B. Saha, G. V. Naik, S. Saber, C. Akatay, E. A. Stach, V. M. Shalaev, A. Boltasseva, and T. D. Sands, “TiN/(Al, Sc)N metal/dielectric superlattices and multilayers as hyperbolic metamaterials in the visible spectral range," Phys. Rev. B 90, 125420 (2014).
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G. V. Naik, V. M. Shalaev, and A. Boltasseva, “Alternative plasmonic materials: beyond gold and silver,” Adv. Mater. 25, 3264–3294 (2013).
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G. V. Naik, J. Liu, A. V. Kildishev, V. M. Shalaev, and A. Boltasseva, “Demonstration of Al:ZnO as plasmonic component for near infrared metamaterials,” Proc. Natl. Am. Soc. 111, 3962–3994 (2011).

Bonini, N.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

Brumme, T.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

Bunau, O.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

Buongiorno Nardelli, M.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

P. Gopal, M. Fornari, S. Curtarolo, L. A. Agapito, L. S. I. Liyanage, and M. Buongiorno Nardelli, “Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional," Phys. Rev. B 91, 245202 (2015).
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L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, “Reformulation of DFT + U as a pseudohybrid hubbard density functional for accelerated materials discovery," Phys. Rev. X 5, 1–16 (2015).

A. Calzolari and M. Buongiorno Nardelli, “Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach,” Sci. Rep. 3, 2999 (2013).
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Burke, K.

J. P. Perdew, K. Burke, and M. Ernzerhof,,“Generalized gradient approximation made simple,” Phys. Rev. Lett. 77, 3865–3868 (1996).
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Calandra, M.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

Calzolari, A.

D. Shah, A. Catellani, H. Reddy, N. Kinsey, V. M. Shalaev, A. Boltasseva, and A. Calzolari, “Controlling the plasmonic properties of ultrathin TiN films at the atomic level,” ACS Photonics 5, 2816–2824 (2018).
[Crossref]

A. Catellani and A. Calzolari, “Plasmonic properties of refractory titanium nitride," Phys. Rev. B 95, 115145 (2017).
[Crossref]

A. Calzolari, A. Ruini, and A. Catellani, “Transparent conductive oxides as near-IR plasmonic materials: the case of Al-doped ZnO derivatives,” ACS Photonics 1, 703–709 (2014).
[Crossref]

A. Calzolari and M. Buongiorno Nardelli, “Dielectric properties and Raman spectra of ZnO from a first principles finite-differences/finite-fields approach,” Sci. Rep. 3, 2999 (2013).
[Crossref] [PubMed]

Car, R.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

Carnimeo, I.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

Casari, C. S.

P. Mazzolini, P. Gondoni, V. Russo, D. Chrastina, C. S. Casari, and A. Li Bassi, “Tuning of electrical and optical properties of highly conducting and transparent Ta-doped TiO2 polycrystalline films," J. Phys. Chem. C 119, 6988–6997 (2015).
[Crossref]

Catellani, A.

D. Shah, A. Catellani, H. Reddy, N. Kinsey, V. M. Shalaev, A. Boltasseva, and A. Calzolari, “Controlling the plasmonic properties of ultrathin TiN films at the atomic level,” ACS Photonics 5, 2816–2824 (2018).
[Crossref]

A. Catellani and A. Calzolari, “Plasmonic properties of refractory titanium nitride," Phys. Rev. B 95, 115145 (2017).
[Crossref]

A. Calzolari, A. Ruini, and A. Catellani, “Transparent conductive oxides as near-IR plasmonic materials: the case of Al-doped ZnO derivatives,” ACS Photonics 1, 703–709 (2014).
[Crossref]

Cavazzoni, C.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

Ceresoli, D.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

Cheben, P.

P. Cheben, R. Halir, J. H. Schmid, H. A. Atwater, and D. R. Smith, “Subwavelength integrated photonics,” Nature 560, 565572 (2018).
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Chen, C.

Chiarotti, G. L.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

Chowdhury, M. H.

M. S. Ullah, A. H. Bin Yousuf, A. D. Es-Sakhi, and M. H. Chowdhury, “Analysis of optical and electronic properties of MoS2 for optoelectronics and FET applications," AIP Conf. Proc. 1957, 020001 (2018).
[Crossref]

Chrastina, D.

P. Mazzolini, P. Gondoni, V. Russo, D. Chrastina, C. S. Casari, and A. Li Bassi, “Tuning of electrical and optical properties of highly conducting and transparent Ta-doped TiO2 polycrystalline films," J. Phys. Chem. C 119, 6988–6997 (2015).
[Crossref]

Cococcioni, M.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

Colonna, N.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

Curtarolo, S.

L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, “Reformulation of DFT + U as a pseudohybrid hubbard density functional for accelerated materials discovery," Phys. Rev. X 5, 1–16 (2015).

P. Gopal, M. Fornari, S. Curtarolo, L. A. Agapito, L. S. I. Liyanage, and M. Buongiorno Nardelli, “Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional," Phys. Rev. B 91, 245202 (2015).
[Crossref]

Dabo, I.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

Dal Corso, A.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

de Gironcoli, S.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

Delugas, P.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

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P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

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P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

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P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

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P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

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P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

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P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

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P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

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P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

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P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

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P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

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P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

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B. Saha, G. V. Naik, S. Saber, C. Akatay, E. A. Stach, V. M. Shalaev, A. Boltasseva, and T. D. Sands, “TiN/(Al, Sc)N metal/dielectric superlattices and multilayers as hyperbolic metamaterials in the visible spectral range," Phys. Rev. B 90, 125420 (2014).
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G. V. Naik, V. M. Shalaev, and A. Boltasseva, “Alternative plasmonic materials: beyond gold and silver,” Adv. Mater. 25, 3264–3294 (2013).
[Crossref] [PubMed]

G. V. Naik, J. Liu, A. V. Kildishev, V. M. Shalaev, and A. Boltasseva, “Demonstration of Al:ZnO as plasmonic component for near infrared metamaterials,” Proc. Natl. Am. Soc. 111, 3962–3994 (2011).

Shalaginov, M. Y.

M. Y. Shalaginov, V. V. Vorobyov, J. Liu, M. Ferrera, A. V. Akimov, A. Lagutchev, A. N. Smolyaninovand, V. V. Klimov, J. Irudayaraj, A. V. Kildishev, and A. Boltasseva, “Enhancement of single-photon emission from nitrogen-vacancy centers with TiN/(Al, Sc)N hyperbolic metamaterial,” Laser & Phot. Rev. 9, 120–127 (2015).
[Crossref]

Sihvola, A. H.

A. H. Sihvola, Electromagnetic Mixing Formulas and Applications (IET, 1999).
[Crossref]

Smith, D. R.

P. Cheben, R. Halir, J. H. Schmid, H. A. Atwater, and D. R. Smith, “Subwavelength integrated photonics,” Nature 560, 565572 (2018).
[Crossref]

Smogunov, A.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

Smolyaninovand, A. N.

M. Y. Shalaginov, V. V. Vorobyov, J. Liu, M. Ferrera, A. V. Akimov, A. Lagutchev, A. N. Smolyaninovand, V. V. Klimov, J. Irudayaraj, A. V. Kildishev, and A. Boltasseva, “Enhancement of single-photon emission from nitrogen-vacancy centers with TiN/(Al, Sc)N hyperbolic metamaterial,” Laser & Phot. Rev. 9, 120–127 (2015).
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Sorger, V.J.

A. Alu, V. M. Shalaev, M. Loncar, and V.J. Sorger, “Metasurfaces - from science to applications,” Nanophotonics 7, 949–951 (2018) and references therein.
[Crossref]

Stach, E. A.

B. Saha, S. Saber, G. V. Naik, A. Boltasseva, E. A. Stach, E. P. Kvam, and T. D. Sands, “Development of epitaxial Alx Sc1−x N for artificially structured metal/semiconductor superlattice metamaterials," Phys. St. Sol. B 252, 251–259 (2015).
[Crossref]

B. Saha, G. V. Naik, S. Saber, C. Akatay, E. A. Stach, V. M. Shalaev, A. Boltasseva, and T. D. Sands, “TiN/(Al, Sc)N metal/dielectric superlattices and multilayers as hyperbolic metamaterials in the visible spectral range," Phys. Rev. B 90, 125420 (2014).
[Crossref]

G. V. Naik, B. Saha, J. Liu, S. M. Saber, E. A. Stach, J. M. K. Irudayaraj, T. D. Sands, V. M. Shalaev, and A. Boltasseva, “Epitaxial superlattices with titanium nitride as a plasmonic component for optical hyperbolic metamaterials,” Proc. Natl. Ac. Sci. 111, 7546–75519 (2014).
[Crossref]

Sun, J.

J. Sun, M I. Shalaev, and N. M. Litchinitser, "Experimental demonstration of a non-resonant hyperlens in the visible spectral range," Nature Commun. 6, 7201 (2015).
[Crossref]

Teng, J.

B. Wang, X. Zhang, F. J. Garcia-Vidal, X. Yuan, and J. Teng, “Strong coupling of surface plasmon polaritons in monolayer graphene sheet arrays," Phys. Rev. Lett. 109, 073901 (2012).
[Crossref] [PubMed]

Thonhauser, T.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

Timrov, I.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

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N. Troullier and J. L. Martins, “Efficient pseudopotentials for planewave calculations,” Phys. Rev. B 43, 1993–2006 (1991).
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M. S. Ullah, A. H. Bin Yousuf, A. D. Es-Sakhi, and M. H. Chowdhury, “Analysis of optical and electronic properties of MoS2 for optoelectronics and FET applications," AIP Conf. Proc. 1957, 020001 (2018).
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Umari, P.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

Valagiannopoulos, C. A.

M. Mattheakis, C. A. Valagiannopoulos, and E. Kaxiras, “Epsilon-near-zero behavior from plasmonic Dirac point: Theory and realization using two-dimensional materials," Phys. Rev. B 94, 201404(2016).
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Vast, N.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

Vorobyov, V. V.

M. Y. Shalaginov, V. V. Vorobyov, J. Liu, M. Ferrera, A. V. Akimov, A. Lagutchev, A. N. Smolyaninovand, V. V. Klimov, J. Irudayaraj, A. V. Kildishev, and A. Boltasseva, “Enhancement of single-photon emission from nitrogen-vacancy centers with TiN/(Al, Sc)N hyperbolic metamaterial,” Laser & Phot. Rev. 9, 120–127 (2015).
[Crossref]

Wade, A.

D. J. Roth, A. V. Krasavin, A. Wade, W. Dickson, A. Murphy, S. Kéna-Cohen, R. Pollard, G. A. Wurtz, D. Richards, S. A. Maier, and A. V. Zayats, “Spontaneous emission inside a hyperbolic metamaterial waveguide,” ACS Photonics 4, 2513–2521 (2017).
[Crossref]

Wang, B.

B. Wang, X. Zhang, F. J. Garcia-Vidal, X. Yuan, and J. Teng, “Strong coupling of surface plasmon polaritons in monolayer graphene sheet arrays," Phys. Rev. Lett. 109, 073901 (2012).
[Crossref] [PubMed]

Wang, Q.

Q. Wang, Y. Lu, S. Mishin, Y. Oshmyansky, and D. A. Horsley, “Design, fabrication, and characterization of scandium aluminum nitride-based piezoelectric micromachined ultrasonic transducers,” J. Microelectromech. Sys. 26, 1132–1139 (2017).
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Wang, Y.

Wentzcovitch, R. M.

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

Wong, Z. J

S. S. Kruk, Z. J Wong, E. Pshenay-Severin, K. O’Brien, D. N. Neshev, Y. S. Kivshar, and X. Zhang, “Magnetic hyperbolic optical metamaterials,” Nature Commun. 7, 11329 (2016).
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Wu, X.

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

Wub, C.

L. Ferrari, C. Wub, D. Lepage, X. Zhang, and Z. Liu, “Hyperbolic metamaterials and their applications,” Prog. Quant. Elect. 20, 1–40 (2015).
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Wurtz, G. A.

D. J. Roth, A. V. Krasavin, A. Wade, W. Dickson, A. Murphy, S. Kéna-Cohen, R. Pollard, G. A. Wurtz, D. Richards, S. A. Maier, and A. V. Zayats, “Spontaneous emission inside a hyperbolic metamaterial waveguide,” ACS Photonics 4, 2513–2521 (2017).
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Yuan, X.

B. Wang, X. Zhang, F. J. Garcia-Vidal, X. Yuan, and J. Teng, “Strong coupling of surface plasmon polaritons in monolayer graphene sheet arrays," Phys. Rev. Lett. 109, 073901 (2012).
[Crossref] [PubMed]

Zayats, A. V.

D. J. Roth, A. V. Krasavin, A. Wade, W. Dickson, A. Murphy, S. Kéna-Cohen, R. Pollard, G. A. Wurtz, D. Richards, S. A. Maier, and A. V. Zayats, “Spontaneous emission inside a hyperbolic metamaterial waveguide,” ACS Photonics 4, 2513–2521 (2017).
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Zhang, X.

S. S. Kruk, Z. J Wong, E. Pshenay-Severin, K. O’Brien, D. N. Neshev, Y. S. Kivshar, and X. Zhang, “Magnetic hyperbolic optical metamaterials,” Nature Commun. 7, 11329 (2016).
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L. Ferrari, C. Wub, D. Lepage, X. Zhang, and Z. Liu, “Hyperbolic metamaterials and their applications,” Prog. Quant. Elect. 20, 1–40 (2015).
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Y. Wang, Z. Du, Y. Park, C. Chen, X. Zhang, and L. Pan, “Quasi-3D plasmonic coupling scheme for near-field optical lithography and imaging," Opt. Lett. 40, 3918–3921 (2015).
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B. Wang, X. Zhang, F. J. Garcia-Vidal, X. Yuan, and J. Teng, “Strong coupling of surface plasmon polaritons in monolayer graphene sheet arrays," Phys. Rev. Lett. 109, 073901 (2012).
[Crossref] [PubMed]

ACS Photonics (3)

D. J. Roth, A. V. Krasavin, A. Wade, W. Dickson, A. Murphy, S. Kéna-Cohen, R. Pollard, G. A. Wurtz, D. Richards, S. A. Maier, and A. V. Zayats, “Spontaneous emission inside a hyperbolic metamaterial waveguide,” ACS Photonics 4, 2513–2521 (2017).
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A. Calzolari, A. Ruini, and A. Catellani, “Transparent conductive oxides as near-IR plasmonic materials: the case of Al-doped ZnO derivatives,” ACS Photonics 1, 703–709 (2014).
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D. Shah, A. Catellani, H. Reddy, N. Kinsey, V. M. Shalaev, A. Boltasseva, and A. Calzolari, “Controlling the plasmonic properties of ultrathin TiN films at the atomic level,” ACS Photonics 5, 2816–2824 (2018).
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Adv. Mater. (1)

G. V. Naik, V. M. Shalaev, and A. Boltasseva, “Alternative plasmonic materials: beyond gold and silver,” Adv. Mater. 25, 3264–3294 (2013).
[Crossref] [PubMed]

Adv. Opt. Mater. (1)

D. Shah, H. Reddy, N. Kinsey, V. M. Shalaev, and A. Boltasseva, “Optical properties of plasmonic ultrathin TiN films,” Adv. Opt. Mater. 5, 1700065 (2017).
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AIP Conf. Proc. (1)

M. S. Ullah, A. H. Bin Yousuf, A. D. Es-Sakhi, and M. H. Chowdhury, “Analysis of optical and electronic properties of MoS2 for optoelectronics and FET applications," AIP Conf. Proc. 1957, 020001 (2018).
[Crossref]

J. Microelectromech. Sys. (1)

Q. Wang, Y. Lu, S. Mishin, Y. Oshmyansky, and D. A. Horsley, “Design, fabrication, and characterization of scandium aluminum nitride-based piezoelectric micromachined ultrasonic transducers,” J. Microelectromech. Sys. 26, 1132–1139 (2017).
[Crossref]

J. Phys. Chem. C (1)

P. Mazzolini, P. Gondoni, V. Russo, D. Chrastina, C. S. Casari, and A. Li Bassi, “Tuning of electrical and optical properties of highly conducting and transparent Ta-doped TiO2 polycrystalline films," J. Phys. Chem. C 119, 6988–6997 (2015).
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J. Phys.: Condens. Matter. (2)

P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials,” J. Phys.: Condens. Matter. 21, 395502 (2009).

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni, “Quantum Espresso: a modular and open-source software project for quantum simulations of materials," J. Phys.: Condens. Matter. 29, 465901 (2017).

Laser & Phot. Rev. (1)

M. Y. Shalaginov, V. V. Vorobyov, J. Liu, M. Ferrera, A. V. Akimov, A. Lagutchev, A. N. Smolyaninovand, V. V. Klimov, J. Irudayaraj, A. V. Kildishev, and A. Boltasseva, “Enhancement of single-photon emission from nitrogen-vacancy centers with TiN/(Al, Sc)N hyperbolic metamaterial,” Laser & Phot. Rev. 9, 120–127 (2015).
[Crossref]

Nanophotonics (1)

A. Alu, V. M. Shalaev, M. Loncar, and V.J. Sorger, “Metasurfaces - from science to applications,” Nanophotonics 7, 949–951 (2018) and references therein.
[Crossref]

Nature (1)

P. Cheben, R. Halir, J. H. Schmid, H. A. Atwater, and D. R. Smith, “Subwavelength integrated photonics,” Nature 560, 565572 (2018).
[Crossref]

Nature Commun. (2)

S. S. Kruk, Z. J Wong, E. Pshenay-Severin, K. O’Brien, D. N. Neshev, Y. S. Kivshar, and X. Zhang, “Magnetic hyperbolic optical metamaterials,” Nature Commun. 7, 11329 (2016).
[Crossref]

J. Sun, M I. Shalaev, and N. M. Litchinitser, "Experimental demonstration of a non-resonant hyperlens in the visible spectral range," Nature Commun. 6, 7201 (2015).
[Crossref]

Nature Nanotech. (1)

D. Lu, J.J. Kan, E. E. Fullerton, and Z. Liu, “Enhancing spontaneous emission rates of molecules using nanopatterned multilayer hyperbolic metamaterials,” Nature Nanotech. 9, 48–53 (2014)
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Nature Photon. (1)

A. Poddubny, I. Iorsh, P. Belov, and Y. Kivshar, “Hyperbolic metamaterials,” Nature Photon. 7, 948–957 (2013).
[Crossref]

Opt. Lett. (1)

Phys. Rev. B (5)

M. Mattheakis, C. A. Valagiannopoulos, and E. Kaxiras, “Epsilon-near-zero behavior from plasmonic Dirac point: Theory and realization using two-dimensional materials," Phys. Rev. B 94, 201404(2016).
[Crossref]

A. Catellani and A. Calzolari, “Plasmonic properties of refractory titanium nitride," Phys. Rev. B 95, 115145 (2017).
[Crossref]

B. Saha, G. V. Naik, S. Saber, C. Akatay, E. A. Stach, V. M. Shalaev, A. Boltasseva, and T. D. Sands, “TiN/(Al, Sc)N metal/dielectric superlattices and multilayers as hyperbolic metamaterials in the visible spectral range," Phys. Rev. B 90, 125420 (2014).
[Crossref]

N. Troullier and J. L. Martins, “Efficient pseudopotentials for planewave calculations,” Phys. Rev. B 43, 1993–2006 (1991).
[Crossref]

P. Gopal, M. Fornari, S. Curtarolo, L. A. Agapito, L. S. I. Liyanage, and M. Buongiorno Nardelli, “Improved predictions of the physical properties of Zn- and Cd-based wide band-gap semiconductors: A validation of the ACBN0 functional," Phys. Rev. B 91, 245202 (2015).
[Crossref]

Phys. Rev. Lett. (3)

J. P. Perdew, K. Burke, and M. Ernzerhof,,“Generalized gradient approximation made simple,” Phys. Rev. Lett. 77, 3865–3868 (1996).
[Crossref]

B. Wang, X. Zhang, F. J. Garcia-Vidal, X. Yuan, and J. Teng, “Strong coupling of surface plasmon polaritons in monolayer graphene sheet arrays," Phys. Rev. Lett. 109, 073901 (2012).
[Crossref] [PubMed]

A. Nemilentsau, T. Low, and G. Hanson, “Anisotropic 2D materials for tunable hyperbolic plasmonics," Phys. Rev. Lett. 116, 066804 (2016).
[Crossref] [PubMed]

Phys. Rev. X (1)

L. A. Agapito, S. Curtarolo, and M. Buongiorno Nardelli, “Reformulation of DFT + U as a pseudohybrid hubbard density functional for accelerated materials discovery," Phys. Rev. X 5, 1–16 (2015).

Phys. St. Sol. B (1)

B. Saha, S. Saber, G. V. Naik, A. Boltasseva, E. A. Stach, E. P. Kvam, and T. D. Sands, “Development of epitaxial Alx Sc1−x N for artificially structured metal/semiconductor superlattice metamaterials," Phys. St. Sol. B 252, 251–259 (2015).
[Crossref]

Proc. Natl. Ac. Sci. (1)

G. V. Naik, B. Saha, J. Liu, S. M. Saber, E. A. Stach, J. M. K. Irudayaraj, T. D. Sands, V. M. Shalaev, and A. Boltasseva, “Epitaxial superlattices with titanium nitride as a plasmonic component for optical hyperbolic metamaterials,” Proc. Natl. Ac. Sci. 111, 7546–75519 (2014).
[Crossref]

Proc. Natl. Am. Soc. (1)

G. V. Naik, J. Liu, A. V. Kildishev, V. M. Shalaev, and A. Boltasseva, “Demonstration of Al:ZnO as plasmonic component for near infrared metamaterials,” Proc. Natl. Am. Soc. 111, 3962–3994 (2011).

Prog. Quant. Elect. (1)

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[Crossref]

Sci. Rep. (1)

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[Crossref] [PubMed]

Science (2)

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[Crossref]

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Other (2)

All structures were previously optimized by total-energy-and-force calculations employing the PBE exchange-correlation functional, a plane wave basis set with a kinetic energy cutoff of 28 Ry (280 Ry) for the description of Kohn-Sham orbitals(charge density), and ultrasoft pseudopotentials of the Vaderbilt’s type.

A. H. Sihvola, Electromagnetic Mixing Formulas and Applications (IET, 1999).
[Crossref]

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Figures (5)

Fig. 1
Fig. 1 Scheme of a TiN/(Al,Sc)N superlattice deposited on MgO substrate. Gray, yellow and blue layers represent MgO, TiN and Al   0.7Sc   0.3N materials, respectively. Atomic structures of the simulated MgO/TiN and TiN/(Al,Sc)N interfaces are shown on the lateral sides.
Fig. 2
Fig. 2 Real (a) and imaginary (b) part of the complex dielectric function of TiN(001) film (black), MgO (001) substrate (blue) and TiN/MgO single interface (orange). Black (orange) vertical dashed lines mark the position of TiN (TiN/MgO) crossover energy E   p, respectively. (c) Total and projected density of states of the TiN/MgO interface; color assignement follows panels (a) and (b). Zero energy reference in panel is set to the Fermi level of the interface. Vertical blue dashed lines mark the bandgap (E   g) of MgO.
Fig. 3
Fig. 3 Real (a) and imaginary (b) part of the complex dielectric function of TiN(001) film (black), Al   0.7Sc   0.3N(001) (red) and TiN/(Al,Sc)N single interface (green). Dashed red lines correspond to the AlN layer in the rocksalt phase. Black(green) vertical dashed lines mark the position of TiN (TiN/Al   0.7Sc   0.3N) crossover energy E   p ( E p), respectively. (c) Total and projected density of states of TiN/(Al,Sc)N interface; color assignement follows panels (a) and (b). Zero energy reference in panel is set to the Fermi level of the interface. Vertical red dashed lines mark the bandgap (E   g) of (Al,Sc)N dielectric.
Fig. 4
Fig. 4 Parallel ( / /) and perpendicular ( ) components of the real part of the dielectric function εr, obtained from (a) effective medium theory and (b) slab buried interface.
Fig. 5
Fig. 5 2D plot of sign function S ( E , f ) as a function of the incoming radiation energy E and the filling fraction f. Black areas identify regions where S is negative, i.e. where a hyperbolic behavior is expected. Horizontal dashed line corresponds to the selected filling fraction f = 0.5, whose optical properties are shown in Fig. 4a.

Equations (1)

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ε ˜ / / = ε m ε d f ε d + ( 1 f ) ε m ε ˜ = f ε m + ( 1 f ) ε d   ;

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