Itinerant G-type antiferromagnetism in D0$_3$-type V$_3$Z (Z=Al, Ga, In) compounds: A first-principles study

TL;DR

This study uses first-principles calculations to reveal that V3Z (Z=Al, Ga, In) Heusler compounds are G-type itinerant antiferromagnetic gapless semiconductors with high Ne9el temperatures, promising for spintronic applications.

Contribution

It provides the first detailed electronic and magnetic analysis of V3Z compounds, demonstrating their gapless antiferromagnetic nature and high Ne9el temperatures based on advanced calculations.

Findings

All three compounds are G-type itinerant antiferromagnetic gapless semiconductors.

Predicted Ne9el temperatures are around 1000 K.

The coexistence of gapless and antiferromagnetic behaviors is explained by their crystal structure.

Abstract

Heusler compounds are widely studied due to their variety of magnetic properties making them ideal candidates for spintronic and magnetoelectronic applications. V$_3$Al in its metastable D0$_3$-type Heusler structure is a prototype for a rare antiferromagnetic gapless behavior. We provide an extensive study on the electronic and magnetic properties of V$_3$Al, V$_3$Ga and V$_3$In compounds based on state-of-the-art electronic structure calculations. We show that the ground state for all three is a G-type itinerant antiferromagnetic gapless semiconductor. The large antiferromagnetic exchange interactions lead to very high N\'eel temperatures, which are predicted to be around 1000 K. The coexistence of the gapless and antiferromagnetic behaviors in these compounds can be explained considering the simultaneous presence of three V atoms at the unit cell using arguments which have been employed for usual inverse Heusler compounds. We expect that our study on these compounds to enhance further the interest on them towards the optimization of their growth conditions and their eventual incorporation in devices.