Study of structural, electronic, magnetic, and elastic properties of GaP and Ga_(0.75)X_(0.25)P (where X=Cr, Mn, and Fe) using DFT studies

摘要

We investigate the structural, electronic, magnetic, and elastic properties of Ga_(1-x)Cr_xP, Ga_(1-x)Mn_xP, and Ga_(1-x)Fe_xP diluted magnetic semiconductor (x=0.25) in zinc blende (B3) phase. The calculations have been performed using Density functional theory as implemented in the Spanish Initiative for Electronic Simulations with Thousands of Atoms code using local density approximation (LDA) and LDA + U (U= 3) as exchange-correlation (XC) potential. The study of electronic structures and magnetic properties shows that doping of Cr/Mn transition metal atom in GaP results in the induction of ferromagnetism and develops metallic character and Fe-doped GaP shows semiconductor behavior when systems are studied using LDA+U. Calculated results are in good agreement with previous theoretical and experimental data.