Structural and thermodynamic properties of the cubic perovskite BiAlO3

The structural and elastic properties of the cubic perovskite-type BiAlO3 are studied using the pseudopotential plane wave method within the local density approximation. The calculated structural parameters are in good agreement with previous calculations. The elastic constants are calculated using the static finite strain technique. Thermal effects on some macroscopic properties of BiAlO3 are predicted using the quasi-harmonic Debye model, in which the lattice vibrations are taken in account. We have obtained successfully the variations of the lattice constant, volume expansion coefficient, heat capacities and Debye temperature with pressure and temperature in the ranges of 0–30 GPa and 0–1000 K.