Ab-initio design of half-metallic fully-compensated ferrimagnets: the case of Cr$_2$MnZ (Z= P, As, Sb, Bi) compounds

TL;DR

This study uses first-principles calculations to design and analyze Cr2MnZ compounds as potential half-metallic fully-compensated ferrimagnets suitable for spintronics, highlighting Cr2MnSb as a promising candidate.

Contribution

The paper introduces a computational design of new half-metallic ferrimagnets with zero net magnetic moment, expanding the class of materials for spintronic applications.

Findings

Cr2MnZ compounds exhibit near-zero total spin moment across various lattice constants.

Cr2MnSb has a Curie temperature above room temperature.

Half-metallic antiferromagnetism is unstable in Cr2FeZ alloys.

Abstract

Electronic structure calculations from first-principles are employed to design some new half-metallic fully-compensated ferrimagnets (or as they are widely known half-metallic antiferromagnets) susceptible of finding applications in spintronics. Cr$_2$MnZ (Z= P, As, Sb, Bi) compounds have 24 valence electrons per unit cell and calculations show that their total spin moment is approximately zero for a wide range of lattice constants in agreement with the Slater-Pauling behavior for ideal half-metals. Simultaneously, the spin magnetic moments of Cr and Mn atoms are antiparallel and the compounds are ferrimagnets. Mean-field approximation is employed to estimate their Curie temperature, which exceeds room temperature for the alloy with Sb. Our findings suggest that Cr$_2$MnSb is the compound of choice for further experimental investigations. Contrary to the alloys mentioned above half-metallic antiferromagnetism is unstable in the case of the Cr$_2$FeZ (Z= Si, Ge, Sn) alloys.