Generalized Slater-Pauling rule for the inverse Heusler compounds

TL;DR

This paper investigates inverse full-Heusler compounds using first-principles calculations, revealing their half-metallic properties and establishing a generalized Slater-Pauling rule based on their electronic structure.

Contribution

It introduces a generalized Slater-Pauling rule for inverse Heusler alloys, explaining half-metallicity through d-orbital hybridization and identifying three variants depending on constituent atoms.

Findings

Several alloys are half-metallic magnets.

Half-metallicity correlates with a Slater-Pauling behavior.

Three variants of the rule depend on transition-metal types.

Abstract

We present extensive first-principles calculations on the inverse full-Heusler compounds having the chemical formula X$_2$YZ where (X = Sc, Ti, V, Cr or Mn), (Z = Al, Si or As) and the Y ranges from Ti to Zn. Several of these alloys are identified to be half-metallic magnets. We show that the appearance of half-metallicity is associated in all cases to a Slater-Pauling behavior of the total spin-magnetic moment. There are three different variants of this rule for the inverse Heusler alloys depending on the chemical type of the constituent transition-metal atoms. Simple arguments regarding the hybridization of the d-orbitals of neighboring atoms can explain these rules. We expect our results to trigger further experimental interest on this type of half-metallic Heusler compounds.