Ab-initio study of (Ga,Cr) N and (Ga,Mn) N DMSs: under hydrostatic pressure

The influence of hydrostatic pressure between 0-100 GPa on structural, electronic and magnetic properties of CrxGa1-xN and MnxGa1-xN(x = 0.25) diluted magnetic semiconductors has been studied. The calculations have been performed using DFT as implemented in code SIESTA. LDA + U as exchange-correlation (XC) potential have been used to study the parameters. Under external pressure, shifting in both valence band and conduction band energy levels from their actual positions has been observed, which lead to modification of electronic properties. Also, N-0 alpha, s-d exchange constant and p-d exchange constants, N-0 beta have been calculated at different pressures. Both the compounds show half metallic nature at studied pressure range.