Electronic Structure of the Cubic Perovskites BiMO3 (M = Al, Ga, In, Sc)

J. Kaczkowski and A. Jezierski Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland

Full Text PDF

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), BiInO3: 0.06 eV (GGA) and 0.83 eV (TB-mBJ), BiScO3: 0.70 eV (GGA) and 1.38 eV (TB-mBJ).

DOI: 10.12693/APhysPolA.124.852 PACS numbers: 71.15.Mb, 71.20.-b, 71.20.Nr, 77.84.Bw