Cairo University

MTPR Journal


The first-principles electronic structure calculations of chromia (Cr2O3)

& doi:
Abeer E. Aly

Chromia (Cr2O3) has been extensively explored for the purpose of developing widespread industrial applications, owing to the convergence of a variety of mechanical, physical and chemical properties in one single oxide material. It is one of the antiferromagnetic transition-metal oxides which present a challenge for electronic band theory. So we used the first principles calculations to study the magnetism of Cr2O3.The electronic structure calculations of chromia are studied by using full-potential linearized augmented plane wave (FP-LAPW) method implemented within Wien2k package. The strong electronic correlations between the d electrons on Cr atoms are taken into account using GGA+U method. Here, we present the calculations of density of state (DOS) and magnetic properties of chromia. Our calculations are in a good agreement with experimental values.