First principles theoretical studies of half-metallic ferromagnetism in CrTe

TL;DR

This study uses first-principles calculations to explore the electronic and magnetic properties of CrTe in three structures, revealing half-metallicity in zinc blende and rock-salt phases and providing insights into their stability and magnetic behavior.

Contribution

It reports the first theoretical evidence of half-metallicity in the rock-salt structure of CrTe and compares magnetic and stability properties across three different crystal phases.

Findings

ZB and RS structures exhibit half-metallicity at certain lattice parameters.

RS structure is more stable than ZB by 0.25 eV/atom.

Curie temperatures are higher in RS phase than in ZB phase.

Abstract

Using full-potential linear augmented plane wave method (FP-LAPW) and the density functional theory, we have carried out a systematic investigation of the electronic, magnetic, and cohesive properties of the chalcogenide CrTe in three competing structures: rock-salt (RS), zinc blende (ZB) and the NiAs-type (NA) hexagonal. Although the ground state is of NA structure, RS and ZB are interesting in that these fcc-based structures, which can possibly be grown on many semiconductor substrates, exhibit half-metallic phases above some critical values of the lattice parameter. We find that the NA structure is not half-metallic at its equilibrium volume, while both ZB and RS structures are. The RS structure is more stable than the ZB, with an energy that is lower by 0.25 eV/atom. While confirming previous results on the half-metallic phase in ZB structure, we provide hitherto unreported results on the half-metallic RS phase, with a gap in the minority channel and a magnetic moment of 4.0 $\mu_{B}$ per formula unit. A comparison of total energies for the ferromagnetic (FM), non-magnetic (NM), and antiferromagnetic (AFM) configurations shows the lowest energy configuration to be FM for CrTe in all the three structures. The FP-LAPW calculations are supplemented by linear muffin-tin orbital (LMTO) calculations using both local density approximation (LDA) and LDA+U method. The exchange interactions and the Curie temperatures calculated via the linear response method in ZB and RS CrTe are compared over a wide range of the lattice parameter. The calculated Curie temperatures for the RS phase are consistently higher than those for the ZB phase.