T. Qi, M. T. Curnan, S. Kim, J. W. Bennett, I. Grinberg, and A. M. Rappe,
"First-principles study of band gap engineering via oxygen vacancy
doping in perovskite ABB'O3 solid solutions",
Phys. Rev. B 84, 245206 (1-6) (2011).
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T. Qi, I. Grinberg, and A. M. Rappe,
"Band-gap engineering via local environment in complex oxides",
Phys. Rev. B
83, 224108 (1-6) (2011).
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G. Y. Gou, J. W. Bennett, H. Takenaka, and A. M. Rappe,
"Post density functional theoretical studies of highly polar semiconductive
Pb(Ti1-xNix)O3-x solid
solutions: Effects of cation arrangement on band gap",
Phys. Rev. B
83, 205115 (1-7) (2011).
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J. W. Bennett, I. Grinberg, and A. M. Rappe, "Effect of
substituting of S for O: The sulfide perovskite BaZrS3
investigated with density functional theory", Phys. Rev. B
79, 235115 (1-6) (2009).
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J. W. Bennett, I. Grinberg, and A. M. Rappe, "New Highly Polar
Semiconductor Ferroelectrics through d8 Cation-O Vacancy
Substitution into PbTiO3: A Theoretical Study",
J. Am. Chem. Soc. 130, 17409-12 (2008).
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