First Principle Calculations of Effect of Hydrostatic Pressure on Ga0.75Cr0.25P

Abstract

In this paper, the investigation of effect of hydrostatic pressure on the structural, electronic and magnetic properties of Ga0.75Cr0.25P ternary alloy in Zinc Blende (B3) phase at 0 GPa to 26 GPa pressure range has been done using first principle calculations as implemented in Spanish Initiative for Electronic Simulations with Thousands of Atoms (SIESTA) code. The theoretical investigation of electronic and magnetic properties of this compound represents that the compound is half-metallic ferromagnet and show 100% spin polarization at different values of pressure. It is found that band gap increases with increase in pressure as spin polarized band structures experience changes with applied pressure. The calculated results show that lattice constant and volume of compound decrease along-with increase in induced local magnetic moments values on non-magnetic gallium and phosphorus atoms with applied pressure.