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

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.