DFT Study of Structural, Electronic and Magnetic Properties of In\(_{0.75}\)Cr\(_{0.25}\)P at Different Hydrostatic Pressure

Abstract

The study describes the effect of hydrostatic pressure on the structural, electronic and magnetic properties of Cr-doped InP diluted magnetic semiconductors in Zinc-Blende (B3) phase at 25% concentration at different Pressure values (0 GPa to 26 GPa) using first principal calculations as implemented in SIESTA code. Indium phosphide (InP) is one of the most promising semiconductors of the III-V group having zinc blende structure (B3) at normal conditions. The study of electronic and magnetic properties shows that the compound is half-metallic ferromagnets and results in 100% magnetic spin polarization in this pressure range. It is found that the forbidden energy gap increases with an increase in pressure as the electronic structure changes with applied pressure. Due to the hybridization of Cr-3d and P-p states, there is induction of smaller values of local magnetic moments on the nonmagnetic In and P atoms. Magnetic properties show that local magnetic moments on nonmagnetic atoms in & P change with pressure.