Electronic structure of the cubic perovskites BiMO3 (M = Al, Ga, In, Sc)

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作者：
机构：
[1] Kaczkowski, J.
[2] Jezierski, A.
来源：
Kaczkowski, J. (kaczkowski@ifmpan.poznan.pl) | 2013年 / Polska Akademia Nauk卷 / 124期
关键词：
Lattice constants - Perovskite - Energy gap - Density functional theory - Electronic structure - Aluminum compounds;
D O I：
10.12693/APhysPolA.124.852
中图分类号：
学科分类号：
摘要：
The electronic structure of four cubic perovskites were calculated by using density functional theory. For electronic structure calculations standard generalized gradient approximation and semilocal Tran-Blaha modified Becke-Johnson potential were used. Nonlocal hybrid Heyd-Scuseria-Ernzerhof functional was used to obtain lattice constants and bulk moduli. Standard generalized gradient approximation results are in good agreement with previous calculations but the band gap calculated within TB-mBJ are significally larger for all compounds. For BiAlO3 this values are: 1.49 eV (GGA) and 2.47 eV (TB-mBJ), BiGaO3: 1.23 eV (GGA) and 2.12 (TB-mBJ), BiInO 3: 0.06 eV (GGA) and 0.83 eV (TB-mBJ), BiScO3: 0.70 eV (GGA) and 1.38 eV (TB-mBJ).
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