Half-metallicity and magnetism of GeTe doped with transition metals V, Cr and Mn: a theoretical study from the viewpoint of application in spintronics

TL;DR

This theoretical study investigates the magnetic and electronic properties of GeTe doped with V, Cr, and Mn, identifying potential half-metallic materials suitable for spintronics applications through density-functional calculations.

Contribution

It provides a systematic density-functional analysis of doped GeTe in different structures, highlighting half-metallicity and calculating Curie temperatures for spintronic relevance.

Findings

Some doped compounds are half-metallic at optimized volumes

Calculated Curie temperatures suggest potential for spintronic devices

Discussion of discrepancies with experimental data for Mn-doped GeTe

Abstract

This work presents results for the magnetic properties of the compound GeTe doped with 3d transition metals V, Cr and Mn from the viewpoint of potential application in spintronics. We report a systematic density-functional study of the electronic structure, magnetic and cohesive properties of these ternary compounds in both rock salt and zinc blende structures. In both cases, it is the Ge sublattice that is doped with the three transition metals. Some of these compounds are found to be half-metallic at their optimized cell volumes. For these particular cases, we calculate both exchange interactions and the Curie temperatures in order to provide some theoretical guidance to experimentalists trying to fabricate materials suitable for spintronic devices. Discussions relating our results to the existing experimental studies are provided whenever applicable and appropriate. Apparent discrepancy between experimental observations and our theoretical result for the case of Mn-doping is discussed in detail, pointing out various physical reasons and possible resolutions of the apparent discrepancy.