Ab initio studies of structural, electronic and magnetic properties of Al1-xMnxN in zinc blende structure
Publication Type
Original research
Authors

Abstract

First-principles method has been applied to calculate the structural, electronic and magnetic properties of the Al1-xMnxN alloys (with x = 0.0, 0.125, 0.25, 0.375, 0.50, 0.625, 0.75, 0.875 and 1.00) in the zinc blende structure (ZB), using FP-LAPW method within the spin-polarized density functional theory. We have studied the band structure and magnetic moment as a function of the lattice parameter of the MnN compound and the ternary alloys Al1-xMnxN. The magnetization increases as the lattice parameter increases and tends to saturate at the value 4μB for MnN and 8 μB for the ternary alloys. We also found that the ternary alloys with x = 0.125 and 0.25 are ferromagnetic in nature and candidate to be half-metallic material; the majority spin states show metallic behavior and the minority spin states show semiconducting behavior. The three concentrations x = 0.375, 0.5 and 0.625 are founded to be semi-metals within the PBE-GGA approach, while they are half metals within the modified Becke-Johnson (mBJ-GGA) approach.

The remaining concentrations are found to be semi-metals. It was found that the lattice parameter and the total magnetic moment strongly depend on the Manganese (Mn) concentration.

Journal
Title
Computational Condensed Matter
Publisher
ELSEVIER
Publisher Country
Netherlands
Indexing
Thomson Reuters
Impact Factor
0.28
Publication Type
Both (Printed and Online)
Volume
26
Year
2021
Pages
2352-2143