Full-potential calculations of structural, elastic and electronic properties of MgAl 2O 4 and ZnAl 2O 4 compounds

Abstract

Theoretical studies of structural, elastic and electronic properties of spinel MgAl 2O 4 and ZnAl 2O 4 oxides are presented, using the full-potential linear augmented plane wave (FP-LAPW) method as implemented in the WIEN97 code. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus, and its pressure derivative. The band structure, density of states, pressure coefficients of energy gaps and elastic constants are also given. We present a detailed comparison with available experimental data and previous calculations. Good agreement is found.