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

摘要

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 BiGaO3. It is found that this compound has an indirect band gap. The valence band maximum(VBM) is located at G-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.