Half-metallic state and magnetic properties versus the lattice constant in Zr2RhZ (Z = Al, Ga, In) Heusler alloys

TL;DR

This study uses first-principle calculations to explore the half-metallic and magnetic properties of Zr2RhZ (Z = Al, Ga, In) alloys, revealing their potential for spintronics applications based on their lattice-dependent properties.

Contribution

It provides a systematic first-principle analysis of Zr2RhZ alloys, predicting their half-metallicity and magnetic behavior at various lattice constants, which was not previously reported.

Findings

Zr2RhZ alloys are predicted to be half-metallic ferrimagnets at equilibrium.

Magnetic moments follow the Slater-Pauling rule Mt = Zt - 18.

Properties vary with lattice constant, affecting potential applications.

Abstract

The half metallic and magnetic properties of Zr2RhZ (Z = Al, Ga, In) alloys with an Hg2CuTi-type structure were systematically investigated using the first-principle calculations. Zr2RhZ (Z = Al, Ga, In) alloys are predicted to be half-metallic ferrimagnets at their equilibrium lattice constants. The Zr2Rh-based alloys have Mt (the total magnetic moment per unit cell) and Zt (the valence concentration) values that in agreement with Slater-Pauling rule Mt = Zt -18. The half-metallic properties and the magnetic properties at different lattice constants are discussed in detail. We expect that our results may trigger Zr2RhZ (Z = Al, Ga, In) applying in the future spintronics field.