TITLE:
Recalculate Structural, Elastic, Electronic, and Thermal Properties in LaAlO3 Rhombohedral Perovskite
AUTHORS:
Abdelkader Boudali, Fatiha Saadaoui, Mostefa Zemouli, Mohamed Driss Khodja, Kadda Amara
KEYWORDS:
Ab-Initio Calculations; Elastic Properties; Electronic Structure; Thermodynamic
JOURNAL NAME:
Advances in Materials Physics and Chemistry,
Vol.3 No.2,
June
5,
2013
ABSTRACT: 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.