A computational study of hydrogen doping induced metal-to-insulator transition in CaFeO3, SrFeO3, BaFeO3 and SmMnO3
Keyword(s):
First principles density functional theory calculations were performed to identify transition metal perovskites CaFeO3, SrFeO3, BaFeO3 and SmMnO3 as promising candidates with large band gap opening upon hydrogen doping.
2016 ◽
Vol 4
(29)
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pp. 11498-11506
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2017 ◽
Vol 19
(5)
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pp. 3679-3687
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2018 ◽
Vol 382
(38)
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pp. 2781-2786
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