Half-metallic properties for the Ti2YZ (Y=Fe,Co,Ni,Z=Al,Ga,In) Hesuler alloys: A first-principles study

TL;DR

This study uses first-principles calculations to demonstrate that Ti2-based full-Heusler alloys exhibit robust half-metallicity with a unique Slater-Pauling behavior, insensitive to lattice distortions, making them promising for spintronic applications.

Contribution

It reveals the half-metallic nature and Slater-Pauling behavior of Ti2YZ alloys, expanding understanding of their electronic and magnetic properties.

Findings

Exhibit half-metallic behavior with full spin polarization.

Follow the Slater-Pauling rule Mt=Zt-18.

Maintain properties across a range of lattice distortions.

Abstract

Using the full-potential local orbital minimum-basis method,the Ti2-based full-Heusler alloys are studied. The results show that these compounds exhibit a half-metallic behavior, however, in contrast to the conventional full-Heusler alloys,the full-Heusler alloys show a Slater-Pauling behavior and the total spin magnetic moment per unit cell(Mt) following the rule Mt=Zt-18. The origin of the gap in these half-metallic alloys are well understood. It is found that the half-metallic properties of Ti2-based compounds are insensitive to the lattice distortion and a fully spin polarization can be obtained within a wide range of lattice parameters. This is favorable in practical application.