Prediction study of the structural, elastic, electronic, dynamic, optical and thermodynamic properties of cubic perovskite BiGaO3

• Published in: Bulletin of materials science Vol. 45; no. 3; p. 124
• Main Authors: Ghebouli, M A, Ghebouli, B, Krache, L, Alomairy, Sultan, Fatmi, M, Chihi, T, Reffas, M
• Format: Journal Article
• Language: English
• Published: Bangalore Indian Academy of Sciences 01-09-2022; Springer Nature B.V
• Subjects: Anisotropy; Bulk modulus; Chemistry and Materials Science; Conduction bands; Debye temperature; Elastic properties; Engineering; Fabric analysis; Materials Science; Modulus of elasticity; Optical properties; Orientation effects; Perovskites; Phase transitions; Physical properties; Pressure effects; Sound waves; Temperature effects; Thermodynamic properties; Thermodynamics; Valence band; Wave velocity; optical absorption; band structure; perovskite; first principle; BiGaO
• ISSN: 0973-7669; 0250-4707; 0973-7669
• DOI: 10.1007/s12034-022-02710-8

Some fundamental physical properties of BiGaO
3
were investigated under pressure and temperature effect using GGA and LDA. The effect of orientation on Debye temperature and sound wave velocities were estimated from elastic constants. The bulk modulus value of BiGaO
3
is a sign of its high hardness, because it is linked to an isotropic deformation. BiGaO
3
is a semiconductor and ductile material, with covalent (Ga–O) and ionic Bi-O bonding. The optical transitions were observed when electrons pass from the top of the valence band (O-2p) to the bottom of the conduction band (Ga-4p or Bi-6p). The thermodynamic parameters were determined in temperature and pressure ranging from 0 to 1800 K and 0 to 50 GPa.