DFT Study of Hydrostatic Pressure Effect on Cd 1 − x Z x X (Z = Cr, Mn; X = S, Se) DMSs

Abstract

We have studied the first-principle calculations of the effect of hydrostatic pressure on the structural, electronic, and magnetic properties of Cd1−x Z x X (Z = Cr, Mn; X = S, Se) DMS in zb (B3) phase. High-pressure behavior of these compounds have been investigated between 0 and 100 GPa The calculations have been performed using density functional theory (DFT) as implemented in code SIESTA using LDA as exchange-correlation (XC) potential. 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.