Influence of Exchange and Correlation Interactions on the Spin Polarized Electronic Structure and Magnetic Properties of Ga0.75Mn0.25P in the B3 Blende Structure

Abstract

This study focuses on investigating the influence of exchange and correlation interactions on the spin polarized electronic structure and magnetic properties of Ga0.75Mn0.25P in the B3 Zinc Blende phase. First-principle calculations were performed by systematically varying the Hartree-Fock (HF) exchange (α) value from 0 to 25% using the onsite exact-exchange functional for the treatment of the correlated electrons. The electronic and magnetic properties unveil that Ga0.75Mn0.25P manifests a half-metallic ferromagnetic behaviour at deferent values of HF exchange. Moreover, as the fraction (α) parameter increases, the band gap increases, leading to modifications in the spin polarized band structures. Additionally, our investigations indicate that exchange and correlation interactions cause an increase in the lattice parameter and volume of the compound. Furthermore, these interactions result in a decrease in the magnetic moments of P and Ga atoms, while the Mn moments increase. These findings provide valuable insights into the behavior of Ga0.75Mn0.25P and offer potential applications in the design of spintronic devices.