DFT Study of Effect of Hydrostatic Pressure on Structural, Electronic and Magnetic Properties of In0.875Cr0.125P

Abstract

In this paper, the effect of hydrostatic pressure on structural, electronic and magnetic properties of In0.875Cr0.125P Diluted Magnetic Semiconductor (DMS) in Zinc Blende (B3) phase has been studied at 0 GPa to 26 GPa. The calculations have been performed using Density Functional Theory as implemented in the Spanish Initiative for Electronic Simulations with Thousands of Atoms code (SIESTA) using LDA+U (U=3) as exchange-correlation (XC) potential. The study of electronic structures and magnetic properties show that In0.875Cr0.125P is half metallic in nature and this behaviour is maintained at given pressure range. It is found that forbidden energy band gap increases with increase in pressure due to shifting of valence band maximum and conduction band minimum of energy levels. The investigation of structural properties shows that lattice constant and volume of compound decreases along with increase in total energy of compound with applied pressure. The study of induced local magnetic moment values show their continuous increase on non-magnetic indium and phosphorus atoms with increasing pressure.