Hydrostatic Pressure Effect on Ga0.75Cr0.25As DMS: DFT Study

This paper studies the first-principles calculations of the effect of hydrostatic pressure on the structural, electronic and magnetic properties of Ga_0.75Cr_0.25As dilute magnetic semiconductor in zb (B3) phase. High-pressure behaviour of Ga_0.75Cr_0.25As has been investigated between 0 and 100 GPa. The calculations have been performed using DFT as implemented in code SIESTA using LDA + U as an exchange-correlation (XC) potential. The study of band structures shows half-metallic ferromagnetic nature with 100% spin polarization. Under application of external pressure, the valence band and conduction band are shifted from their positions which lead to modification of electronic structure.