Prediction study of the structural, elastic, electronic, dynamic, optical and thermodynamic properties of cubic perovskite BiGaO$_3$
M A GHEBOULI B GHEBOULI L KRACHE SULTAN ALOMAIRY M FATMI T CHIHI M REFFAS
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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 opticaltransitions 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.
M A GHEBOULI1 2 B GHEBOULI3 L KRACHE4 SULTAN ALOMAIRY5 M FATMI2 T CHIHI2 M REFFAS2
Volume 46, 2023
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Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020
Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020
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