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

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 ∼0.5 eV around the Fermi level and the d-wave symmetric Fermi surface. Our magnetic susceptibility data further indicates a conventional 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 NRSS 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.