Electronic structure of Diluted Magnetic Semiconductors $Ga_{1-x}Mn_{x}N$ and $Ga_{1-x}Cr_{x}N$

TL;DR

This study investigates the electronic and magnetic properties of $Ga_{1-x}Mn_{x}N$ and $Ga_{1-x}Cr_{x}N$ diluted magnetic semiconductors using first-principles calculations, revealing half-metallicity and estimating Curie temperatures.

Contribution

It provides a detailed analysis of impurity configurations, magnetic states, and electronic structure, identifying the most stable configurations and their magnetic properties.

Findings

Near-neighbor impurity configuration is most energetically favorable.

All systems exhibit half-metallic behavior in their electronic structure.

Curie temperatures were estimated for the studied systems.

Abstract

We have undertaken a study of diluted magnetic semiconductors $Ga_{1-x}Mn_{x}N$ and $Ga_{1-x}Cr_{x}N$ with $x=0.0625, 0.125$, using the all electron linearized augmented plane wave method (LAPW) for different configurations of Mn as well as Cr. We study four possible configurations of the impurity in the wurtzite GaN structure to predict energetically most favorable structure within the 32 atom supercell and conclude that the near-neighbor configuration has the lowest energy. We have also analyzed the ferro-magnetic as well as anti-ferromagnetic configurations of the impurity atoms. The density of states as well as bandstructure indicate half metallic state for all the systems. $T_c$ has also been estimated for the above systems.