Structural Parameters and Spin Filtering Properties of Ga1−x (M) x P compound

Abstract

In this work, we have explored the structural and magnetic properties of GaP-based diluted magnetic semiconductors (DMSs). Based on first-principle density functional theory (DFT) calculations and using a full potential linearized augmented plane wave (FP-LAPW) method in generalized gradient approximation (GGA), some significant structural and magnetic properties of Ga 1−x(M)xP compound as DMS are investigated. In this compound, M is a transition element such as vanadium (V), manganese (Mn), cobalt (Co), and copper (Cu) with a concentration of X. We have calculated the structural parameters such as the equilibrium lattice constant and bulk modulus of the compound. Furthermore, the spin polarization and magnetic moments are studied. We have found that by increasing the atomic number of the transition element, the lattice constant reduces, except for that of Cu, and compressibility improved in comparison with GaP. Moreover, with X=25 %, the Ga0.75(M)0.25P compound becomes more stable by increasing the atomic number of the transition element M. The study of the electronic properties of the compound indicates that the main contribution in total density of states near Fermi level is related to the 3d orbitals of the transition elements and the highest magnetic moment is for Mn-doped GaP.