Design of L2_1-type antiferromagnetic semiconducting full-Heusler compounds: A first principles DFT+GW study

TL;DR

This study uses advanced first-principles calculations to explore the electronic and magnetic properties of potential antiferromagnetic semiconducting Heusler compounds, revealing their ground states and minimal many-body correction effects.

Contribution

It provides a comprehensive first-principles analysis of antiferromagnetic semiconducting Heusler compounds using DFT and GW methods, identifying their ground states and electronic nature.

Findings

G-type antiferromagnetism is the ground state in studied compounds.

All compounds are either semiconductors or semimetals.

Many-body corrections minimally affect the electronic band structure.

Abstract

Antiferromagnetic spintronics is an on-going growing field of research. Employing both standard density functional theory and the $GW$ approximation within the framework of the FLAPW method, we study the electronic and magnetic properties of seven potential antiferromagnetic semiconducting Heusler compounds with 18 (or 28 when Zn is present) valence electrons per unit cell. We show that in these compounds G-type antiferromagnetism is the ground state and that they are all either emiconductors (Cr$_2$ScP, Cr$_2$TiZn, V$_2$ScP, V$_2$TiSi, and V$_3$Al) or semimetals (Mn$_2$MgZn and Mn$_2$NaAl). The many-body corrections have a minimal effect on the electronic band structure with respect to the standard electronic structure calculations.