First-principles study of structural, elastic, electronic, and thermal properties of LaAlO3 perovskite

In this paper, we study the structural, elastic and electronic properties of perovskite LaAlO3 using two different methods: the full-potential linearized augmented plane wave (FP-LAPW) method and the pseudo-potential plane wave (PP-PW) scheme in the frame of generalized gradient approximation (GGA). We have evaluated the ground-state quantities such as lattice parameter, bulk modulus and its pressure derivative as well as the elastic constants. Also, we have presented the results of the band structure, densities of states and charge densities. These results were in favourable agreement with previous theoretical works and the existing experimental data. To complete the fundamental characteristics of this compound we have analyzed the thermodynamic properties using the quasi-harmonic Debye model. (C) 2009 Elsevier B.V. All rights reserved.