A first-principles investigation of altermagnetism in CrSb2 under applied pressure

TL;DR

This paper uses first-principles calculations to investigate how pressure affects the electronic and magnetic properties of CrSb2, highlighting its potential as an altermagnetic material with tunable spin splitting.

Contribution

It demonstrates that CrSb2 exhibits altermagnetic characteristics and explores how pressure influences its spin-dependent electronic structure using DFT calculations.

Findings

CrSb2 shows non-relativistic spin splitting around 0.5 eV.

Collinear antiferromagnetic ground state confirmed by magnetic susceptibility.

Pressure induces complex changes in spin splitting and structural phase transition above 10 GPa.

Abstract

In this study, we employed first-principles density functional theory (DFT) calculations within the GGA+U framework to explore the electronic and magnetic properties of CrSb2 under varying hydrostatic pressures. CrSb2 exhibits non-relativistic spin splitting (NRSS) of around 0.5 eV around the Fermi level and the d-wave symmetric Fermi surface. Our magnetic susceptibility measurements further confirm the collinear antiferromagnetic (AFM) ground state in CrSb2 , a prerequisite for altermagnetism. The presence of collinear AFM and spin-band splitting without the application of spin-orbit coupling (SOC) supports CrSb2 as a potential contender for altermagnet. With increasing pressure, we have observed an intricate evolution of spin splitting in the valence and conduction bands, governed by changes in orbital contributions. The observation of the structural phase transition above 10 GPa is in qualitative agreement with the previous experimental findings. Our results not only support the classification of CrSb2 as an altermagnetic candidate but also provide critical insight into the role of pressure in tuning its spin-dependent electronic structure.