Electronic properties of AlN crystal doped with Cr, Mn and Fe

TL;DR

This study investigates the electronic and magnetic properties of AlN crystals doped with Cr, Mn, and Fe using advanced computational methods, revealing ferromagnetism and spin-dependent electronic structures.

Contribution

It provides a detailed first-principles analysis of how doping AlN with transition metals affects its electronic and magnetic properties.

Findings

All doped crystals are ferromagnetic.

Significant spin polarization in electronic states.

Distinct electronic energy levels for spin up and down.

Abstract

The spin-resolved electronic energy band spectra, as well as partial and total density of electronic states of the crystal AlN, doped with Cr, Mn and Fe, have been evaluated within the projector augmented waves (PAW) approach by means of the ABINIT code. The Hartree-Fock exchange for correlated electrons is used to describe the correlated orbitals in the PAW framework. The calculated one-electron energies for electrons of spin up and down are very different. We have found that all the considered crystals are ferromagnetic.