A first-principles investigation of altermagnetism in CrSb2under applied pressure.

In this study, we employed first-principles density functional theory (DFT) calculations within the GGA+framework to explore the electronic and magnetic properties of CrSbunder varying hydrostatic pressures. CrSbexhibits non-relativistic spin splitting (NRSS) of0.5 eV around the Fermi level and the-wave symmetric Fermi surface. The presence of collinear antiferromagnetic order and spin-band splitting without the application of spin-orbit coupling supports CrSbas a potential altermagnetic candidate. With increasing pressure, we observe an intricate evolution of the NRSS in both the valence and conduction regions, governed by changes in the orbital hybridization. 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 CrSbas an altermagnetic candidate but also provide critical insight into the role of pressure in tuning its spin-dependent electronic and magnetic properties.