Electronic Structure of the Cubic Perovskites BiMO_3 (M = Al, Ga, In, Sc)

• Authors: J. Kaczkowski , A. Jezierski
• Languages of publication: EN

Abstracts

EN

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 BiAlO_3 this values are: 1.49 eV (GGA) and 2.47 eV (TB-mBJ), BiGaO_3: 1.23 eV (GGA) and 2.12 (TB-mBJ), BiInO_3: 0.06 eV (GGA) and 0.83 eV (TB-mBJ), BiScO_3: 0.70 eV (GGA) and 1.38 eV (TB-mBJ).

Keywords

EN

71.15.Mb; 71.20.-b; 71.20.Nr; 77.84.Bw

Discipline

• 71.20.-b: Electron density of states and band structure of crystalline solids
• 77.84.Bw: Elements, oxides, nitrides, borides, carbides, chalcogenides, etc.
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
• 71.20.Nr: Semiconductor compounds

• Journal: Acta Physica Polonica A
• Year: 2013
• Volume: 124
• Issue: 5
• Pages: 852-854

Dates

published

2013-11

Contributors

author

J. Kaczkowski

• Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland

author

A. Jezierski

• Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland

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Identifiers

DOI

10.12693/APhysPolA.124.852