First principles study of structural, magnetic and electronic properties of CrAs

TL;DR

This study uses ab initio density functional calculations to explore how pressure influences the structural, magnetic, and electronic properties of CrAs, aligning well with experimental observations and providing insights into its superconductivity.

Contribution

It presents a comprehensive first-principles analysis of CrAs under varying pressures, linking structural and magnetic changes to electronic behavior and superconductivity.

Findings

Properties depend strongly on unit cell volume.

Calculated results agree with experimental data.

Insights into pressure-induced superconductivity.

Abstract

We report ab initio density functional calculations of the structural and magnetic properties, and the electronic structure of CrAs. To simulate the observed pressure-driven experimental results, we perform our analysis for different volumes of the unit cell, showing that the structural, magnetic and electronic properties strongly depend on the size of the cell. We find that the calculated quantities are in good agreement with the experimental data, and we review our results in terms of the observed superconductivity.