Author(s)

Abdelkader Boudali, Fatiha Saadaoui, Mostefa Zemouli, Mohamed Driss Khodja, Kadda Amara

Laboratory of Physico-chemical Studies, University of Saida, Saida, Algeria.

We study the structural, elastic and electronic properties of perovskite insulator LaAlO3 using two different methods: the full-potential linearized augmented plane wave method and the pseudo-potential plane wave scheme in the frame of generalized gradient approximation and local density approximation GGA + mBJ. We have evaluated the ground state quantities. Also, we have presented the results of the band structure and densities of states. These results are 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.

Ab-Initio Calculations; Elastic Properties; Electronic Structure; Thermodynamic

A. Boudali, F. Saadaoui, M. Zemouli, M. Khodja and K. Amara, "Recalculate Structural, Elastic, Electronic, and Thermal Properties in LaAlO₃ Rhombohedral Perovskite," Advances in Materials Physics and Chemistry, Vol. 3 No. 2, 2013, pp. 146-152. doi: 10.4236/ampc.2013.32020.