Electronic properties and crystal structures of double-perovskites, Ba2BiIIIBiVO6,Ba2PrBiO6, and Ba2PrSbO6: First-principles study

Electronic properties and crystal structures of double-perovskites, Ba2BiIIIBiVO6,Ba2PrBiO6, and Ba2PrSbO6: First-principles study

In recent experiments, a significant band gap widening was observed when Sb was substituted for Bi in the double-perovskite Ba _2 PrBiO _6 . In this work, we study a series of double-perovskites, Ba _2 Bi ^III Bi ^V O _6 , Ba _2 PrBiO _6 , and Ba _2 PrSbO _6 using the first-principles density functi...

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Bibliographic Details
Main Authors: Kazume Nishidate, Achy Adiko, Michiaki Matsukawa, Haruka Taniguchi, Arisa Sato, Akiyuki Matsushita, Satoru Tanibayashi, Masayuki Hasegawa
Format: Article
Language:English
Published: IOP Publishing 2020-01-01
Series:Materials Research Express
Subjects:
double-perovskite
band structure
hybrid functional
Online Access:https://doi.org/10.1088/2053-1591/ab97e5

Internet

https://doi.org/10.1088/2053-1591/ab97e5

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