Investigations of the Effects of Pressure on the Structural and Electronic Properties of Co$_2$VZ (Z = Al, Be) Full Heusler Alloy: A Comparative Study Using DFT

TL;DR

This paper uses DFT simulations to study how high pressure affects the structural, magnetic, and electronic properties of Co2VZ (Z=Al, Be) Heusler alloys, revealing pressure-induced electronic behavior changes without structural phase transitions.

Contribution

It provides a comparative analysis of pressure effects on Co2VZ alloys using WC-GGA and mBJ potentials, highlighting the stability and electronic property variations under pressure.

Findings

No structural phase transition observed up to 30 GPa.

Band gap response varies with pressure, indicating different electronic effects.

Pressure influences electronic properties without altering cubic structure.

Abstract

This study focuses on the investigations and comparative study of the electronic structure of Co$_2$VZ (Z=Al, Be) Heusler alloys under varying high pressure conditions. The pressure range explored spans from 0.0 GPa to 30.0GPa, with increments of 0.5GPa. The WIEN2K simulation program is used to investigate the effect of pressure on the structural, magnetic, and electronic properties of Co$_2$VZ Heusler alloys. The WIEN2K simulation code with WC-GGA and mBJ exchange correlation potentials are used to investigate various features. The results of the WC-GGA exchange correlation potentials are then compared to earlier experimental and theoretical findings employed different exchange correlation potentials. The stability observed in the P-V plot indicates the absence of any structural phase transition from a cubic symmetry structure to another structural phase. The varying slopes observed in the band gap response to increasing pressure in different pressure ranges for studied alloys can be attributed to the predominance of either permittivity or quantum confinement effects.