Abstract

SrTcO3 as a new star of solar energy material is investigated in terms of its band gap evolution with biaxial strain from first-principles calculations. Compared to the theoretical equilibrium lattice constant a(b) of bulk SrTcO3, a set of lattice constants with a deviation of −8.75% to +3.35% are considered to include the strain effect. Since the in-plane lattice constant of SrTcO3 is larger than that of the commonly used substrate SrTiO3(STO)/La0.3Sr0.7Al0.35Ta0.35O9 (LSAT)/NdGaO3(NGO)/LaAlO3(LAO), we mainly focus on the modulation of compressive strain. It is found that the band gap decreases with increasing compressive/tensile strain. When the compressive strain reaches 8.75%, the band gap drops to zero and an insulator-metal phase transition appears. Particularly, upon a compressive strain of 1.3%/2.2%/2.4%/4.1%, which can be realized by growing SrTcO3 on substrate STO/LSAT/NGO/LAO, the band gap becomes 1.56/1.47/1.43/1.12 eV, which falls in the range for efficient solar cell materials. Our work suggests that SrTcO3 is a good candidate for a new solar energy material.

© 2016 Optical Society of America

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References

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    [Crossref]
  5. M. Hamdi, A. Lafond, C. Guillot-Deudon, F. Hlel, M. Gargouri, and S. Jobic, “Crystal chemistry and optical investigations of the Cu2Zn(Sn,Si)S4 series for photovoltaic applications,” J. Solid State Chem. 220, 232 (2014).
    [Crossref]
  6. S. Azam, S. A. Khan, and S. Goumri-Said, “Exploring the electronic structure and optical properties of the quaternary selenide compound, Ba4Ga4SnSe12: For photovoltaic applications,” J. Solid State Chem. 229, 260 (2015).
    [Crossref]
  7. S. Chen, X. G. Gong, A. Walsh, and S. H. Wei, “Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II–VI and I-III-VI2 compounds,” Phys. Rev. B 79, 165211 (2009).
    [Crossref]
  8. A. Polman, M. Knight, E. C. Garnett, B. Ehrler, and W. C. Sinke, “Photovoltaic materials: Present efficiencies and future challenges,” Science 352, 4424 (2016).
    [Crossref]
  9. J. D. Beach and B. E. McCandless, “Materials challenges for CdTe and CuInSe2 photovoltaics,” MRS Bull. 32, 225 (2007).
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    [Crossref]
  12. J. W. Bennett, I. Grinberg, P. K. Davies, and A. M. Rappe, “Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substituted Ba(Ti1−xCex)O3 solid solutions,” Phys. Rev. B 82, 184106 (2010).
    [Crossref]
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    [Crossref]
  14. C.-M. Dai and C.-L. Ma, “Optical band gap of SrTcO3 from first-principles calculations,” Mod. Phys. Lett. B 28, 1450049 (2014).
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    [Crossref]
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    [Crossref]
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    [Crossref]
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    [Crossref] [PubMed]
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    [Crossref]
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    [Crossref]
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    [Crossref] [PubMed]
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    [Crossref]
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    [Crossref]

2016 (1)

A. Polman, M. Knight, E. C. Garnett, B. Ehrler, and W. C. Sinke, “Photovoltaic materials: Present efficiencies and future challenges,” Science 352, 4424 (2016).
[Crossref]

2015 (3)

S. Azam, S. A. Khan, and S. Goumri-Said, “Exploring the electronic structure and optical properties of the quaternary selenide compound, Ba4Ga4SnSe12: For photovoltaic applications,” J. Solid State Chem. 229, 260 (2015).
[Crossref]

I. E. Castelli, M. Pandey, K. S. Thygesen, and K. W. Jacobsen, “Band-gap engineering of functional perovskites through quantum confinement and tunneling,” Phys. Rev. B 91, 165309 (2015).
[Crossref]

C.-L. Ma, C.-M. Dai, G.-Y. Chen, D. Chen, T.-C. Zang, L.-J. Ge, W. Zhou, and Y. Zhu, “Strain effect on the Néel temperature of SrTcO3 from first-principles calculations,” Solid State Commun. 219, 25 (2015).
[Crossref]

2014 (3)

F. Wang, I. Grinberg, and A. M. Rappe, “Band gap engineering strategy via polarization rotation in perovskite ferroelectrics,” Appl. Phys. Lett. 104, 152903 (2014).
[Crossref]

M. Hamdi, A. Lafond, C. Guillot-Deudon, F. Hlel, M. Gargouri, and S. Jobic, “Crystal chemistry and optical investigations of the Cu2Zn(Sn,Si)S4 series for photovoltaic applications,” J. Solid State Chem. 220, 232 (2014).
[Crossref]

C.-M. Dai and C.-L. Ma, “Optical band gap of SrTcO3 from first-principles calculations,” Mod. Phys. Lett. B 28, 1450049 (2014).
[Crossref]

2013 (1)

V. N. Richard, “Radioisotopes: The medical testing crisis,” Nature 504, 202–204 (2013).
[Crossref]

2012 (1)

J. Mravlje, M. Aichhorn, and A. Georges, “Origin of the high Néel temperature in SrTcO3,” Phys. Rev. Lett. 108, 197202 (2012).
[Crossref]

2011 (5)

G. J. Thorogood, M. Avdeev, M. L. Carter, B. J. Kennedy, J. Ting, and K. S. Wallwork, “Structural phase transitions and magnetic order in SrTcO3,” Dalton Trans. 40, 7228 (2011).
[Crossref] [PubMed]

T. Qi, I. Grinberg, and A. M. Rappe, “Band-gap engineering via local environment in complex oxides,” Phys. Rev. B 83, 224108 (2011).
[Crossref]

J. Cao and J. Wu, “Strain effects in low-dimensional transition metal oxides,” Mater. Sci. Eng. R 71, 35 (2011).
[Crossref]

E. E. Rodriguez, F. Poineau, A. Llobet, B. J. Kennedy, M. Avdeev, G. J. Thorogood, M. L. Carter, R. Seshadri, D. J. Singh, and A. K. Cheetham, “High temperature magnetic ordering in the 4d perovskite SrTcO3,” Phys. Rev. Lett. 106, 067201 (2011).
[Crossref]

D. W. Kim, I.-S. Cho, S. S. Shin, S. Lee, T. H. Noh, D. H. Kim, H. S. Jung, and K. S. Hong, “Electronic band structures and photovoltaic properties of M WO4(M=Zn, Mg, Ca, Sr) compounds,” J. Solid State Chem. 184, 2103 (2011).
[Crossref]

2010 (1)

J. W. Bennett, I. Grinberg, P. K. Davies, and A. M. Rappe, “Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substituted Ba(Ti1−xCex)O3 solid solutions,” Phys. Rev. B 82, 184106 (2010).
[Crossref]

2009 (1)

S. Chen, X. G. Gong, A. Walsh, and S. H. Wei, “Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II–VI and I-III-VI2 compounds,” Phys. Rev. B 79, 165211 (2009).
[Crossref]

2007 (1)

J. D. Beach and B. E. McCandless, “Materials challenges for CdTe and CuInSe2 photovoltaics,” MRS Bull. 32, 225 (2007).
[Crossref]

2006 (2)

K. Maeda, K. Teramura, D. Lu, T. Takata, N. Saito, Y. Inoue, and K. Domen, “Photocatalyst releasing hydrogen from water,” Nature 440, 295 (2006).
[Crossref] [PubMed]

C. Ma, Z. Yang, and S. Picozzi, “Ab initio electronic and magnetic structure in La0.66Sr0.33MnO3: strain and correlation effects,” J. Phys.: Condens. Matter 18, 7717 (2006).

2004 (1)

J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, “Room-temperature ferroelectricity in strained SrTiO3,” Nature 430, 758 (2004).
[Crossref] [PubMed]

2002 (1)

I. Bozovic, G. Logvenov, I. Belca, B. Narimbetov, and I. Sveklo, “Epitaxial strain and superconductivity in La2−xSrxCuO4 thin films,” Phys. Rev. Lett. 89, 107001 (2002).
[Crossref]

1999 (1)

G. Kresse and D. Joubert, “From ultrasoft pseudopotentials to the projector augmented-wave method,” Phys. Rev. B 59, 1758 (1999).
[Crossref]

1996 (2)

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

G. Kresse and J. Furthmüller, “Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set,” Phys. Rev. B 54, 11169 (1996).
[Crossref]

1995 (1)

A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, “Density-functional theory and strong interactions: Orbital ordering in mott-hubbard insulators,” Phys. Rev. B 52, R5467 (1995).
[Crossref]

1994 (1)

P. E. Blöchl, “Projector augmented-wave method,” Phys. Rev. B 50, 17953 (1994).
[Crossref]

1961 (1)

W. Shockley and H. J. Queisser, “Detailed balance limit of efficiency of p-n junction solar cells,” J. Appl. Phys. 32, 510 (1961).
[Crossref]

Aichhorn, M.

J. Mravlje, M. Aichhorn, and A. Georges, “Origin of the high Néel temperature in SrTcO3,” Phys. Rev. Lett. 108, 197202 (2012).
[Crossref]

Anisimov, V. I.

A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, “Density-functional theory and strong interactions: Orbital ordering in mott-hubbard insulators,” Phys. Rev. B 52, R5467 (1995).
[Crossref]

Avdeev, M.

G. J. Thorogood, M. Avdeev, M. L. Carter, B. J. Kennedy, J. Ting, and K. S. Wallwork, “Structural phase transitions and magnetic order in SrTcO3,” Dalton Trans. 40, 7228 (2011).
[Crossref] [PubMed]

E. E. Rodriguez, F. Poineau, A. Llobet, B. J. Kennedy, M. Avdeev, G. J. Thorogood, M. L. Carter, R. Seshadri, D. J. Singh, and A. K. Cheetham, “High temperature magnetic ordering in the 4d perovskite SrTcO3,” Phys. Rev. Lett. 106, 067201 (2011).
[Crossref]

Azam, S.

S. Azam, S. A. Khan, and S. Goumri-Said, “Exploring the electronic structure and optical properties of the quaternary selenide compound, Ba4Ga4SnSe12: For photovoltaic applications,” J. Solid State Chem. 229, 260 (2015).
[Crossref]

Beach, J. D.

J. D. Beach and B. E. McCandless, “Materials challenges for CdTe and CuInSe2 photovoltaics,” MRS Bull. 32, 225 (2007).
[Crossref]

Belca, I.

I. Bozovic, G. Logvenov, I. Belca, B. Narimbetov, and I. Sveklo, “Epitaxial strain and superconductivity in La2−xSrxCuO4 thin films,” Phys. Rev. Lett. 89, 107001 (2002).
[Crossref]

Bennett, J. W.

J. W. Bennett, I. Grinberg, P. K. Davies, and A. M. Rappe, “Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substituted Ba(Ti1−xCex)O3 solid solutions,” Phys. Rev. B 82, 184106 (2010).
[Crossref]

Blöchl, P. E.

P. E. Blöchl, “Projector augmented-wave method,” Phys. Rev. B 50, 17953 (1994).
[Crossref]

Bozovic, I.

I. Bozovic, G. Logvenov, I. Belca, B. Narimbetov, and I. Sveklo, “Epitaxial strain and superconductivity in La2−xSrxCuO4 thin films,” Phys. Rev. Lett. 89, 107001 (2002).
[Crossref]

Burke, K.

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

Cao, J.

J. Cao and J. Wu, “Strain effects in low-dimensional transition metal oxides,” Mater. Sci. Eng. R 71, 35 (2011).
[Crossref]

Carter, M. L.

E. E. Rodriguez, F. Poineau, A. Llobet, B. J. Kennedy, M. Avdeev, G. J. Thorogood, M. L. Carter, R. Seshadri, D. J. Singh, and A. K. Cheetham, “High temperature magnetic ordering in the 4d perovskite SrTcO3,” Phys. Rev. Lett. 106, 067201 (2011).
[Crossref]

G. J. Thorogood, M. Avdeev, M. L. Carter, B. J. Kennedy, J. Ting, and K. S. Wallwork, “Structural phase transitions and magnetic order in SrTcO3,” Dalton Trans. 40, 7228 (2011).
[Crossref] [PubMed]

Castelli, I. E.

I. E. Castelli, M. Pandey, K. S. Thygesen, and K. W. Jacobsen, “Band-gap engineering of functional perovskites through quantum confinement and tunneling,” Phys. Rev. B 91, 165309 (2015).
[Crossref]

Chang, W.

J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, “Room-temperature ferroelectricity in strained SrTiO3,” Nature 430, 758 (2004).
[Crossref] [PubMed]

Cheetham, A. K.

E. E. Rodriguez, F. Poineau, A. Llobet, B. J. Kennedy, M. Avdeev, G. J. Thorogood, M. L. Carter, R. Seshadri, D. J. Singh, and A. K. Cheetham, “High temperature magnetic ordering in the 4d perovskite SrTcO3,” Phys. Rev. Lett. 106, 067201 (2011).
[Crossref]

Chen, D.

C.-L. Ma, C.-M. Dai, G.-Y. Chen, D. Chen, T.-C. Zang, L.-J. Ge, W. Zhou, and Y. Zhu, “Strain effect on the Néel temperature of SrTcO3 from first-principles calculations,” Solid State Commun. 219, 25 (2015).
[Crossref]

Chen, G.-Y.

C.-L. Ma, C.-M. Dai, G.-Y. Chen, D. Chen, T.-C. Zang, L.-J. Ge, W. Zhou, and Y. Zhu, “Strain effect on the Néel temperature of SrTcO3 from first-principles calculations,” Solid State Commun. 219, 25 (2015).
[Crossref]

Chen, L. Q.

J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, “Room-temperature ferroelectricity in strained SrTiO3,” Nature 430, 758 (2004).
[Crossref] [PubMed]

Chen, S.

S. Chen, X. G. Gong, A. Walsh, and S. H. Wei, “Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II–VI and I-III-VI2 compounds,” Phys. Rev. B 79, 165211 (2009).
[Crossref]

Cho, I.-S.

D. W. Kim, I.-S. Cho, S. S. Shin, S. Lee, T. H. Noh, D. H. Kim, H. S. Jung, and K. S. Hong, “Electronic band structures and photovoltaic properties of M WO4(M=Zn, Mg, Ca, Sr) compounds,” J. Solid State Chem. 184, 2103 (2011).
[Crossref]

Choudhury, S.

J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, “Room-temperature ferroelectricity in strained SrTiO3,” Nature 430, 758 (2004).
[Crossref] [PubMed]

Craigo, B.

J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, “Room-temperature ferroelectricity in strained SrTiO3,” Nature 430, 758 (2004).
[Crossref] [PubMed]

Dai, C.-M.

C.-L. Ma, C.-M. Dai, G.-Y. Chen, D. Chen, T.-C. Zang, L.-J. Ge, W. Zhou, and Y. Zhu, “Strain effect on the Néel temperature of SrTcO3 from first-principles calculations,” Solid State Commun. 219, 25 (2015).
[Crossref]

C.-M. Dai and C.-L. Ma, “Optical band gap of SrTcO3 from first-principles calculations,” Mod. Phys. Lett. B 28, 1450049 (2014).
[Crossref]

Davies, P. K.

J. W. Bennett, I. Grinberg, P. K. Davies, and A. M. Rappe, “Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substituted Ba(Ti1−xCex)O3 solid solutions,” Phys. Rev. B 82, 184106 (2010).
[Crossref]

Domen, K.

K. Maeda, K. Teramura, D. Lu, T. Takata, N. Saito, Y. Inoue, and K. Domen, “Photocatalyst releasing hydrogen from water,” Nature 440, 295 (2006).
[Crossref] [PubMed]

Ehrler, B.

A. Polman, M. Knight, E. C. Garnett, B. Ehrler, and W. C. Sinke, “Photovoltaic materials: Present efficiencies and future challenges,” Science 352, 4424 (2016).
[Crossref]

Ernzerhof, M.

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

Furthmüller, J.

G. Kresse and J. Furthmüller, “Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set,” Phys. Rev. B 54, 11169 (1996).
[Crossref]

Gargouri, M.

M. Hamdi, A. Lafond, C. Guillot-Deudon, F. Hlel, M. Gargouri, and S. Jobic, “Crystal chemistry and optical investigations of the Cu2Zn(Sn,Si)S4 series for photovoltaic applications,” J. Solid State Chem. 220, 232 (2014).
[Crossref]

Garnett, E. C.

A. Polman, M. Knight, E. C. Garnett, B. Ehrler, and W. C. Sinke, “Photovoltaic materials: Present efficiencies and future challenges,” Science 352, 4424 (2016).
[Crossref]

Ge, L.-J.

C.-L. Ma, C.-M. Dai, G.-Y. Chen, D. Chen, T.-C. Zang, L.-J. Ge, W. Zhou, and Y. Zhu, “Strain effect on the Néel temperature of SrTcO3 from first-principles calculations,” Solid State Commun. 219, 25 (2015).
[Crossref]

Georges, A.

J. Mravlje, M. Aichhorn, and A. Georges, “Origin of the high Néel temperature in SrTcO3,” Phys. Rev. Lett. 108, 197202 (2012).
[Crossref]

Gong, X. G.

S. Chen, X. G. Gong, A. Walsh, and S. H. Wei, “Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II–VI and I-III-VI2 compounds,” Phys. Rev. B 79, 165211 (2009).
[Crossref]

Goumri-Said, S.

S. Azam, S. A. Khan, and S. Goumri-Said, “Exploring the electronic structure and optical properties of the quaternary selenide compound, Ba4Ga4SnSe12: For photovoltaic applications,” J. Solid State Chem. 229, 260 (2015).
[Crossref]

Grinberg, I.

F. Wang, I. Grinberg, and A. M. Rappe, “Band gap engineering strategy via polarization rotation in perovskite ferroelectrics,” Appl. Phys. Lett. 104, 152903 (2014).
[Crossref]

T. Qi, I. Grinberg, and A. M. Rappe, “Band-gap engineering via local environment in complex oxides,” Phys. Rev. B 83, 224108 (2011).
[Crossref]

J. W. Bennett, I. Grinberg, P. K. Davies, and A. M. Rappe, “Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substituted Ba(Ti1−xCex)O3 solid solutions,” Phys. Rev. B 82, 184106 (2010).
[Crossref]

Guillot-Deudon, C.

M. Hamdi, A. Lafond, C. Guillot-Deudon, F. Hlel, M. Gargouri, and S. Jobic, “Crystal chemistry and optical investigations of the Cu2Zn(Sn,Si)S4 series for photovoltaic applications,” J. Solid State Chem. 220, 232 (2014).
[Crossref]

Haeni, J. H.

J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, “Room-temperature ferroelectricity in strained SrTiO3,” Nature 430, 758 (2004).
[Crossref] [PubMed]

Hamdi, M.

M. Hamdi, A. Lafond, C. Guillot-Deudon, F. Hlel, M. Gargouri, and S. Jobic, “Crystal chemistry and optical investigations of the Cu2Zn(Sn,Si)S4 series for photovoltaic applications,” J. Solid State Chem. 220, 232 (2014).
[Crossref]

Hawley, M. E.

J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, “Room-temperature ferroelectricity in strained SrTiO3,” Nature 430, 758 (2004).
[Crossref] [PubMed]

Hlel, F.

M. Hamdi, A. Lafond, C. Guillot-Deudon, F. Hlel, M. Gargouri, and S. Jobic, “Crystal chemistry and optical investigations of the Cu2Zn(Sn,Si)S4 series for photovoltaic applications,” J. Solid State Chem. 220, 232 (2014).
[Crossref]

Hong, K. S.

D. W. Kim, I.-S. Cho, S. S. Shin, S. Lee, T. H. Noh, D. H. Kim, H. S. Jung, and K. S. Hong, “Electronic band structures and photovoltaic properties of M WO4(M=Zn, Mg, Ca, Sr) compounds,” J. Solid State Chem. 184, 2103 (2011).
[Crossref]

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K. Maeda, K. Teramura, D. Lu, T. Takata, N. Saito, Y. Inoue, and K. Domen, “Photocatalyst releasing hydrogen from water,” Nature 440, 295 (2006).
[Crossref] [PubMed]

Irvin, P.

J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, “Room-temperature ferroelectricity in strained SrTiO3,” Nature 430, 758 (2004).
[Crossref] [PubMed]

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I. E. Castelli, M. Pandey, K. S. Thygesen, and K. W. Jacobsen, “Band-gap engineering of functional perovskites through quantum confinement and tunneling,” Phys. Rev. B 91, 165309 (2015).
[Crossref]

Jobic, S.

M. Hamdi, A. Lafond, C. Guillot-Deudon, F. Hlel, M. Gargouri, and S. Jobic, “Crystal chemistry and optical investigations of the Cu2Zn(Sn,Si)S4 series for photovoltaic applications,” J. Solid State Chem. 220, 232 (2014).
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G. Kresse and D. Joubert, “From ultrasoft pseudopotentials to the projector augmented-wave method,” Phys. Rev. B 59, 1758 (1999).
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D. W. Kim, I.-S. Cho, S. S. Shin, S. Lee, T. H. Noh, D. H. Kim, H. S. Jung, and K. S. Hong, “Electronic band structures and photovoltaic properties of M WO4(M=Zn, Mg, Ca, Sr) compounds,” J. Solid State Chem. 184, 2103 (2011).
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E. E. Rodriguez, F. Poineau, A. Llobet, B. J. Kennedy, M. Avdeev, G. J. Thorogood, M. L. Carter, R. Seshadri, D. J. Singh, and A. K. Cheetham, “High temperature magnetic ordering in the 4d perovskite SrTcO3,” Phys. Rev. Lett. 106, 067201 (2011).
[Crossref]

G. J. Thorogood, M. Avdeev, M. L. Carter, B. J. Kennedy, J. Ting, and K. S. Wallwork, “Structural phase transitions and magnetic order in SrTcO3,” Dalton Trans. 40, 7228 (2011).
[Crossref] [PubMed]

Khan, S. A.

S. Azam, S. A. Khan, and S. Goumri-Said, “Exploring the electronic structure and optical properties of the quaternary selenide compound, Ba4Ga4SnSe12: For photovoltaic applications,” J. Solid State Chem. 229, 260 (2015).
[Crossref]

Kim, D. H.

D. W. Kim, I.-S. Cho, S. S. Shin, S. Lee, T. H. Noh, D. H. Kim, H. S. Jung, and K. S. Hong, “Electronic band structures and photovoltaic properties of M WO4(M=Zn, Mg, Ca, Sr) compounds,” J. Solid State Chem. 184, 2103 (2011).
[Crossref]

Kim, D. W.

D. W. Kim, I.-S. Cho, S. S. Shin, S. Lee, T. H. Noh, D. H. Kim, H. S. Jung, and K. S. Hong, “Electronic band structures and photovoltaic properties of M WO4(M=Zn, Mg, Ca, Sr) compounds,” J. Solid State Chem. 184, 2103 (2011).
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Kirchoefer, S. W.

J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, “Room-temperature ferroelectricity in strained SrTiO3,” Nature 430, 758 (2004).
[Crossref] [PubMed]

Knight, M.

A. Polman, M. Knight, E. C. Garnett, B. Ehrler, and W. C. Sinke, “Photovoltaic materials: Present efficiencies and future challenges,” Science 352, 4424 (2016).
[Crossref]

Kresse, G.

G. Kresse and D. Joubert, “From ultrasoft pseudopotentials to the projector augmented-wave method,” Phys. Rev. B 59, 1758 (1999).
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G. Kresse and J. Furthmüller, “Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set,” Phys. Rev. B 54, 11169 (1996).
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M. Hamdi, A. Lafond, C. Guillot-Deudon, F. Hlel, M. Gargouri, and S. Jobic, “Crystal chemistry and optical investigations of the Cu2Zn(Sn,Si)S4 series for photovoltaic applications,” J. Solid State Chem. 220, 232 (2014).
[Crossref]

Lee, S.

D. W. Kim, I.-S. Cho, S. S. Shin, S. Lee, T. H. Noh, D. H. Kim, H. S. Jung, and K. S. Hong, “Electronic band structures and photovoltaic properties of M WO4(M=Zn, Mg, Ca, Sr) compounds,” J. Solid State Chem. 184, 2103 (2011).
[Crossref]

Levy, J.

J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, “Room-temperature ferroelectricity in strained SrTiO3,” Nature 430, 758 (2004).
[Crossref] [PubMed]

Li, Y. L.

J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, “Room-temperature ferroelectricity in strained SrTiO3,” Nature 430, 758 (2004).
[Crossref] [PubMed]

Liechtenstein, A. I.

A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, “Density-functional theory and strong interactions: Orbital ordering in mott-hubbard insulators,” Phys. Rev. B 52, R5467 (1995).
[Crossref]

Llobet, A.

E. E. Rodriguez, F. Poineau, A. Llobet, B. J. Kennedy, M. Avdeev, G. J. Thorogood, M. L. Carter, R. Seshadri, D. J. Singh, and A. K. Cheetham, “High temperature magnetic ordering in the 4d perovskite SrTcO3,” Phys. Rev. Lett. 106, 067201 (2011).
[Crossref]

Logvenov, G.

I. Bozovic, G. Logvenov, I. Belca, B. Narimbetov, and I. Sveklo, “Epitaxial strain and superconductivity in La2−xSrxCuO4 thin films,” Phys. Rev. Lett. 89, 107001 (2002).
[Crossref]

Lu, D.

K. Maeda, K. Teramura, D. Lu, T. Takata, N. Saito, Y. Inoue, and K. Domen, “Photocatalyst releasing hydrogen from water,” Nature 440, 295 (2006).
[Crossref] [PubMed]

Ma, C.

C. Ma, Z. Yang, and S. Picozzi, “Ab initio electronic and magnetic structure in La0.66Sr0.33MnO3: strain and correlation effects,” J. Phys.: Condens. Matter 18, 7717 (2006).

Ma, C.-L.

C.-L. Ma, C.-M. Dai, G.-Y. Chen, D. Chen, T.-C. Zang, L.-J. Ge, W. Zhou, and Y. Zhu, “Strain effect on the Néel temperature of SrTcO3 from first-principles calculations,” Solid State Commun. 219, 25 (2015).
[Crossref]

C.-M. Dai and C.-L. Ma, “Optical band gap of SrTcO3 from first-principles calculations,” Mod. Phys. Lett. B 28, 1450049 (2014).
[Crossref]

Maeda, K.

K. Maeda, K. Teramura, D. Lu, T. Takata, N. Saito, Y. Inoue, and K. Domen, “Photocatalyst releasing hydrogen from water,” Nature 440, 295 (2006).
[Crossref] [PubMed]

McCandless, B. E.

J. D. Beach and B. E. McCandless, “Materials challenges for CdTe and CuInSe2 photovoltaics,” MRS Bull. 32, 225 (2007).
[Crossref]

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J. Mravlje, M. Aichhorn, and A. Georges, “Origin of the high Néel temperature in SrTcO3,” Phys. Rev. Lett. 108, 197202 (2012).
[Crossref]

Narimbetov, B.

I. Bozovic, G. Logvenov, I. Belca, B. Narimbetov, and I. Sveklo, “Epitaxial strain and superconductivity in La2−xSrxCuO4 thin films,” Phys. Rev. Lett. 89, 107001 (2002).
[Crossref]

Noh, T. H.

D. W. Kim, I.-S. Cho, S. S. Shin, S. Lee, T. H. Noh, D. H. Kim, H. S. Jung, and K. S. Hong, “Electronic band structures and photovoltaic properties of M WO4(M=Zn, Mg, Ca, Sr) compounds,” J. Solid State Chem. 184, 2103 (2011).
[Crossref]

Pan, X. Q.

J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, “Room-temperature ferroelectricity in strained SrTiO3,” Nature 430, 758 (2004).
[Crossref] [PubMed]

Pandey, M.

I. E. Castelli, M. Pandey, K. S. Thygesen, and K. W. Jacobsen, “Band-gap engineering of functional perovskites through quantum confinement and tunneling,” Phys. Rev. B 91, 165309 (2015).
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J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradient approximation made simple,” Phys. Rev. Lett. 77, 3865 (1996).
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Picozzi, S.

C. Ma, Z. Yang, and S. Picozzi, “Ab initio electronic and magnetic structure in La0.66Sr0.33MnO3: strain and correlation effects,” J. Phys.: Condens. Matter 18, 7717 (2006).

Poineau, F.

E. E. Rodriguez, F. Poineau, A. Llobet, B. J. Kennedy, M. Avdeev, G. J. Thorogood, M. L. Carter, R. Seshadri, D. J. Singh, and A. K. Cheetham, “High temperature magnetic ordering in the 4d perovskite SrTcO3,” Phys. Rev. Lett. 106, 067201 (2011).
[Crossref]

Polman, A.

A. Polman, M. Knight, E. C. Garnett, B. Ehrler, and W. C. Sinke, “Photovoltaic materials: Present efficiencies and future challenges,” Science 352, 4424 (2016).
[Crossref]

Qi, T.

T. Qi, I. Grinberg, and A. M. Rappe, “Band-gap engineering via local environment in complex oxides,” Phys. Rev. B 83, 224108 (2011).
[Crossref]

Queisser, H. J.

W. Shockley and H. J. Queisser, “Detailed balance limit of efficiency of p-n junction solar cells,” J. Appl. Phys. 32, 510 (1961).
[Crossref]

Rappe, A. M.

F. Wang, I. Grinberg, and A. M. Rappe, “Band gap engineering strategy via polarization rotation in perovskite ferroelectrics,” Appl. Phys. Lett. 104, 152903 (2014).
[Crossref]

T. Qi, I. Grinberg, and A. M. Rappe, “Band-gap engineering via local environment in complex oxides,” Phys. Rev. B 83, 224108 (2011).
[Crossref]

J. W. Bennett, I. Grinberg, P. K. Davies, and A. M. Rappe, “Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substituted Ba(Ti1−xCex)O3 solid solutions,” Phys. Rev. B 82, 184106 (2010).
[Crossref]

Reiche, P.

J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, “Room-temperature ferroelectricity in strained SrTiO3,” Nature 430, 758 (2004).
[Crossref] [PubMed]

Richard, V. N.

V. N. Richard, “Radioisotopes: The medical testing crisis,” Nature 504, 202–204 (2013).
[Crossref]

Rodriguez, E. E.

E. E. Rodriguez, F. Poineau, A. Llobet, B. J. Kennedy, M. Avdeev, G. J. Thorogood, M. L. Carter, R. Seshadri, D. J. Singh, and A. K. Cheetham, “High temperature magnetic ordering in the 4d perovskite SrTcO3,” Phys. Rev. Lett. 106, 067201 (2011).
[Crossref]

Saito, N.

K. Maeda, K. Teramura, D. Lu, T. Takata, N. Saito, Y. Inoue, and K. Domen, “Photocatalyst releasing hydrogen from water,” Nature 440, 295 (2006).
[Crossref] [PubMed]

Schlom, D. G.

J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, “Room-temperature ferroelectricity in strained SrTiO3,” Nature 430, 758 (2004).
[Crossref] [PubMed]

Seshadri, R.

E. E. Rodriguez, F. Poineau, A. Llobet, B. J. Kennedy, M. Avdeev, G. J. Thorogood, M. L. Carter, R. Seshadri, D. J. Singh, and A. K. Cheetham, “High temperature magnetic ordering in the 4d perovskite SrTcO3,” Phys. Rev. Lett. 106, 067201 (2011).
[Crossref]

Shin, S. S.

D. W. Kim, I.-S. Cho, S. S. Shin, S. Lee, T. H. Noh, D. H. Kim, H. S. Jung, and K. S. Hong, “Electronic band structures and photovoltaic properties of M WO4(M=Zn, Mg, Ca, Sr) compounds,” J. Solid State Chem. 184, 2103 (2011).
[Crossref]

Shockley, W.

W. Shockley and H. J. Queisser, “Detailed balance limit of efficiency of p-n junction solar cells,” J. Appl. Phys. 32, 510 (1961).
[Crossref]

Singh, D. J.

E. E. Rodriguez, F. Poineau, A. Llobet, B. J. Kennedy, M. Avdeev, G. J. Thorogood, M. L. Carter, R. Seshadri, D. J. Singh, and A. K. Cheetham, “High temperature magnetic ordering in the 4d perovskite SrTcO3,” Phys. Rev. Lett. 106, 067201 (2011).
[Crossref]

Sinke, W. C.

A. Polman, M. Knight, E. C. Garnett, B. Ehrler, and W. C. Sinke, “Photovoltaic materials: Present efficiencies and future challenges,” Science 352, 4424 (2016).
[Crossref]

Streiffer, S. K.

J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, “Room-temperature ferroelectricity in strained SrTiO3,” Nature 430, 758 (2004).
[Crossref] [PubMed]

Sveklo, I.

I. Bozovic, G. Logvenov, I. Belca, B. Narimbetov, and I. Sveklo, “Epitaxial strain and superconductivity in La2−xSrxCuO4 thin films,” Phys. Rev. Lett. 89, 107001 (2002).
[Crossref]

Tagantsev, A. K.

J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, “Room-temperature ferroelectricity in strained SrTiO3,” Nature 430, 758 (2004).
[Crossref] [PubMed]

Takata, T.

K. Maeda, K. Teramura, D. Lu, T. Takata, N. Saito, Y. Inoue, and K. Domen, “Photocatalyst releasing hydrogen from water,” Nature 440, 295 (2006).
[Crossref] [PubMed]

Teramura, K.

K. Maeda, K. Teramura, D. Lu, T. Takata, N. Saito, Y. Inoue, and K. Domen, “Photocatalyst releasing hydrogen from water,” Nature 440, 295 (2006).
[Crossref] [PubMed]

Thorogood, G. J.

E. E. Rodriguez, F. Poineau, A. Llobet, B. J. Kennedy, M. Avdeev, G. J. Thorogood, M. L. Carter, R. Seshadri, D. J. Singh, and A. K. Cheetham, “High temperature magnetic ordering in the 4d perovskite SrTcO3,” Phys. Rev. Lett. 106, 067201 (2011).
[Crossref]

G. J. Thorogood, M. Avdeev, M. L. Carter, B. J. Kennedy, J. Ting, and K. S. Wallwork, “Structural phase transitions and magnetic order in SrTcO3,” Dalton Trans. 40, 7228 (2011).
[Crossref] [PubMed]

Thygesen, K. S.

I. E. Castelli, M. Pandey, K. S. Thygesen, and K. W. Jacobsen, “Band-gap engineering of functional perovskites through quantum confinement and tunneling,” Phys. Rev. B 91, 165309 (2015).
[Crossref]

Tian, W.

J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, “Room-temperature ferroelectricity in strained SrTiO3,” Nature 430, 758 (2004).
[Crossref] [PubMed]

Ting, J.

G. J. Thorogood, M. Avdeev, M. L. Carter, B. J. Kennedy, J. Ting, and K. S. Wallwork, “Structural phase transitions and magnetic order in SrTcO3,” Dalton Trans. 40, 7228 (2011).
[Crossref] [PubMed]

Uecker, R.

J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, “Room-temperature ferroelectricity in strained SrTiO3,” Nature 430, 758 (2004).
[Crossref] [PubMed]

Wallwork, K. S.

G. J. Thorogood, M. Avdeev, M. L. Carter, B. J. Kennedy, J. Ting, and K. S. Wallwork, “Structural phase transitions and magnetic order in SrTcO3,” Dalton Trans. 40, 7228 (2011).
[Crossref] [PubMed]

Walsh, A.

S. Chen, X. G. Gong, A. Walsh, and S. H. Wei, “Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II–VI and I-III-VI2 compounds,” Phys. Rev. B 79, 165211 (2009).
[Crossref]

Wang, F.

F. Wang, I. Grinberg, and A. M. Rappe, “Band gap engineering strategy via polarization rotation in perovskite ferroelectrics,” Appl. Phys. Lett. 104, 152903 (2014).
[Crossref]

Wei, S. H.

S. Chen, X. G. Gong, A. Walsh, and S. H. Wei, “Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II–VI and I-III-VI2 compounds,” Phys. Rev. B 79, 165211 (2009).
[Crossref]

Wu, J.

J. Cao and J. Wu, “Strain effects in low-dimensional transition metal oxides,” Mater. Sci. Eng. R 71, 35 (2011).
[Crossref]

Yang, Z.

C. Ma, Z. Yang, and S. Picozzi, “Ab initio electronic and magnetic structure in La0.66Sr0.33MnO3: strain and correlation effects,” J. Phys.: Condens. Matter 18, 7717 (2006).

Zaanen, J.

A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, “Density-functional theory and strong interactions: Orbital ordering in mott-hubbard insulators,” Phys. Rev. B 52, R5467 (1995).
[Crossref]

Zang, T.-C.

C.-L. Ma, C.-M. Dai, G.-Y. Chen, D. Chen, T.-C. Zang, L.-J. Ge, W. Zhou, and Y. Zhu, “Strain effect on the Néel temperature of SrTcO3 from first-principles calculations,” Solid State Commun. 219, 25 (2015).
[Crossref]

Zhou, W.

C.-L. Ma, C.-M. Dai, G.-Y. Chen, D. Chen, T.-C. Zang, L.-J. Ge, W. Zhou, and Y. Zhu, “Strain effect on the Néel temperature of SrTcO3 from first-principles calculations,” Solid State Commun. 219, 25 (2015).
[Crossref]

Zhu, Y.

C.-L. Ma, C.-M. Dai, G.-Y. Chen, D. Chen, T.-C. Zang, L.-J. Ge, W. Zhou, and Y. Zhu, “Strain effect on the Néel temperature of SrTcO3 from first-principles calculations,” Solid State Commun. 219, 25 (2015).
[Crossref]

Appl. Phys. Lett. (1)

F. Wang, I. Grinberg, and A. M. Rappe, “Band gap engineering strategy via polarization rotation in perovskite ferroelectrics,” Appl. Phys. Lett. 104, 152903 (2014).
[Crossref]

Dalton Trans. (1)

G. J. Thorogood, M. Avdeev, M. L. Carter, B. J. Kennedy, J. Ting, and K. S. Wallwork, “Structural phase transitions and magnetic order in SrTcO3,” Dalton Trans. 40, 7228 (2011).
[Crossref] [PubMed]

J. Appl. Phys. (1)

W. Shockley and H. J. Queisser, “Detailed balance limit of efficiency of p-n junction solar cells,” J. Appl. Phys. 32, 510 (1961).
[Crossref]

J. Phys.: Condens. Matter (1)

C. Ma, Z. Yang, and S. Picozzi, “Ab initio electronic and magnetic structure in La0.66Sr0.33MnO3: strain and correlation effects,” J. Phys.: Condens. Matter 18, 7717 (2006).

J. Solid State Chem. (3)

D. W. Kim, I.-S. Cho, S. S. Shin, S. Lee, T. H. Noh, D. H. Kim, H. S. Jung, and K. S. Hong, “Electronic band structures and photovoltaic properties of M WO4(M=Zn, Mg, Ca, Sr) compounds,” J. Solid State Chem. 184, 2103 (2011).
[Crossref]

M. Hamdi, A. Lafond, C. Guillot-Deudon, F. Hlel, M. Gargouri, and S. Jobic, “Crystal chemistry and optical investigations of the Cu2Zn(Sn,Si)S4 series for photovoltaic applications,” J. Solid State Chem. 220, 232 (2014).
[Crossref]

S. Azam, S. A. Khan, and S. Goumri-Said, “Exploring the electronic structure and optical properties of the quaternary selenide compound, Ba4Ga4SnSe12: For photovoltaic applications,” J. Solid State Chem. 229, 260 (2015).
[Crossref]

Mater. Sci. Eng. R (1)

J. Cao and J. Wu, “Strain effects in low-dimensional transition metal oxides,” Mater. Sci. Eng. R 71, 35 (2011).
[Crossref]

Mod. Phys. Lett. B (1)

C.-M. Dai and C.-L. Ma, “Optical band gap of SrTcO3 from first-principles calculations,” Mod. Phys. Lett. B 28, 1450049 (2014).
[Crossref]

MRS Bull. (1)

J. D. Beach and B. E. McCandless, “Materials challenges for CdTe and CuInSe2 photovoltaics,” MRS Bull. 32, 225 (2007).
[Crossref]

Nature (3)

V. N. Richard, “Radioisotopes: The medical testing crisis,” Nature 504, 202–204 (2013).
[Crossref]

K. Maeda, K. Teramura, D. Lu, T. Takata, N. Saito, Y. Inoue, and K. Domen, “Photocatalyst releasing hydrogen from water,” Nature 440, 295 (2006).
[Crossref] [PubMed]

J. H. Haeni, P. Irvin, W. Chang, R. Uecker, P. Reiche, Y. L. Li, S. Choudhury, W. Tian, M. E. Hawley, B. Craigo, A. K. Tagantsev, X. Q. Pan, S. K. Streiffer, L. Q. Chen, S. W. Kirchoefer, J. Levy, and D. G. Schlom, “Room-temperature ferroelectricity in strained SrTiO3,” Nature 430, 758 (2004).
[Crossref] [PubMed]

Phys. Rev. B (8)

I. E. Castelli, M. Pandey, K. S. Thygesen, and K. W. Jacobsen, “Band-gap engineering of functional perovskites through quantum confinement and tunneling,” Phys. Rev. B 91, 165309 (2015).
[Crossref]

S. Chen, X. G. Gong, A. Walsh, and S. H. Wei, “Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II–VI and I-III-VI2 compounds,” Phys. Rev. B 79, 165211 (2009).
[Crossref]

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Figures (4)

Fig. 1
Fig. 1 The total energy, band gap and the local magnetic moment of Tc for SrTcO3 as a function of strain. The negative/positive values of strain represent the compressive/tensile strain.
Fig. 2
Fig. 2 The evolution of TDOS of SrTcO3 (left panels) and LDOS of Tc/O a /O b in SrTcO3 (right panels) with a compressive strain of (a) 0, (b) 1.30%, (c) 2.20%, (d) 4.10%, (e) 8.75%. The top of valence band is set as fermi level (EF).
Fig. 3
Fig. 3 The l, m-dependent PDOS of Tc 4d and O 2p in SrTcO3 with a compressive strain of (a) 0, (b) 2.20%, (c) 4.10%, (d) 8.75%.
Fig. 4
Fig. 4 The band structure of SrTcO3 with a compressive strain of (a) 0, (b) 2.20%, (c) 4.10%, (d) 8.75%.

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