FP-LMTO calculations of the structural, elastic, thermodynamic, and electronic properties of the ideal-cubic perovskite BiGaO3

Using the first-principles full-potential linear muffin-tin orbital method within the local density approximation, we have studied the structural, elastic, thermodynamic, and electronic properties of the ideal-cubic perovskite BiGaO 3 . It is found that this compound has an indirect band gap. The va...

Full description

Saved in:
Bibliographic Details
Published in:Brazilian journal of physics 2014-12, Vol.44 (6), p.914-921
Main Authors: Kourdassi, A., Benkhettou, N., Labair, M., Benkabou, M., Benalia, S., Khenata, R., Baltache, H., Rached, Djamel
Format: Article
Language:English
Subjects:
Condensed Matter
Physics
Physics and Astronomy
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Using the first-principles full-potential linear muffin-tin orbital method within the local density approximation, we have studied the structural, elastic, thermodynamic, and electronic properties of the ideal-cubic perovskite BiGaO 3 . It is found that this compound has an indirect band gap. The valence band maximum (VBM) is located at Γ -point, whereas the conduction band minimum (CBM) is located at X -point. The pressure and volume dependences of the energy band gaps have been calculated. The elastic constants at equilibrium are also determined. We derived the bulk and shear moduli, Young’s modulus, and Poisson’s ratio. The thermodynamic properties are predicted through the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variation of the bulk modulus, heat capacities, and Debye temperature with pressure and temperature are successfully obtained.
ISSN:0103-9733
1678-4448
DOI:10.1007/s13538-014-0262-2