# Theoretical study of the structural stability, electronic and magnetic properties of XVSb (X $=$ Fe, Ni, and Co) half-Heusler compounds

## TL;DR

This study uses density functional theory to analyze the structural, electronic, and magnetic properties of XVSb half-Heusler compounds, revealing their potential for spintronic applications due to their half-metallic behavior.

## Contribution

It provides a detailed theoretical analysis of XVSb compounds using GGA and TB-mBJ methods, highlighting their electronic and magnetic properties and potential for spintronics.

## Key findings

- FeVSb is a semiconductor.
- CoVSb and NiVSb are half-metallic with magnetic moments of 1 and 2 μB.
- TB-mBJ widens half-metallic gaps and aligns well with theoretical data.

## Abstract

The structural, electronic and magnetic properties of half-Heusler compounds XVSb (X $=$ Fe, Co and Ni) are investigated by using the density functional theory with generalized gradient approximation (GGA), and Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange potential approximation. It is found that the half-metallic gaps are generally reasonably widened by mBJ as compared to the GGA approximation. The magnetic proprieties of XVSb (X $=$ Fe, Co and Ni) are well defined within mBJ with an exact integer value of magnetic moment. The band gaps given by TB-mBJ are in good agreement with the available theoretical data. The FeVSb exhibits a semiconductor nature. The CoVSb and NiVSb present half-metallic behaviour with total magnetic moment of $1\mu_\text{B}$ and $2\mu_\text{B}$ in good agreement with Slater-Pauling rule. These alloys seem to be a potential candidate of spintronic devices.