First-principles calculations of half-metallic ferromagnetism of AlC0.0625N0.9375 and AlC0.125N0.875-zincblende

Abstract

Computational calculations based on density functional theory were used to study the structural, electronic, and magnetic properties of the AlC0.0625N0.9375 and AlC0.125N0.875 compounds in the cubic zincblende phase. The calculations were carried out by means of the pseudopotential method, employing the computational Quantum ESPRESSO package. The density of states showed that the compounds has a half-metallic character. The calculated total magnetic moments of AlC0.0625N0.9375 and AlC0.125N0.875 were 1.0 μβ and 2.0 μβ per cell, respectively, the mainly contribution of the total magnetic moment come from 2p-C orbital. The computational calculations predict a Curie temperature of 875 K, which is higher than room temperature. The results suggest that AlN zincblende doped with C is a promising candidate to be a good diluted magnetic semiconductor material.