# $d^0$-$d$ half-Heusler alloys: A class of future spintronic materials

## TL;DR

This paper demonstrates through ab initio calculations that $d^0$-$d$ half-Heusler alloys can exhibit diverse half-metallic behaviors, including the novel Dirac half-semimetallicity, and are promising for future spintronic applications due to their stability.

## Contribution

It introduces a new class of $d^0$-$d$ half-Heusler alloys with unique electronic properties and shows how $d^0$ atoms stabilize structures, enabling potential spintronic device applications.

## Key findings

- First real 3D Dirac half-semimetal CoKSb identified.
- Alloys exhibit diverse half-metallic behaviors.
- $d^0$ atoms stabilize otherwise unstable structures.

## Abstract

It is shown by rigorous ab initio calculations that half-Heusler alloys of transition metals and $d^0$ metals, defined by the valence electronic configuration $ns^{1,2},(n-1)d^0$, can produce all kinds of half-metallic behavior including the elusive Dirac half-semimetallicity that is reported for the first time in the real 3D material CoKSb. Together with the predicted magnetic and chemical stability, this paves the way for massless and dissipationless spintronics of the future. Furthermore, the introduction of $d^0$ atoms is shown to stabilize the otherwise instable chemical structure of zinc-blende transition metal pnictides and chalcogeneides without altering the $p$-$d$ exchange that is mainly responsible for their half-metallicity, therefore, making their application in spintronic devices feasible.