A spin density functional calculations in electronic structures and magnetic properties of transition metal doped GaP

摘要

Using spin density functional calculations, the electronic and magnetic properties of GaP doped with various transition metals (Co, Cr, Fe, Mn, and V) were studied using the generalized gradient approximation with potential correction by the Perdew-Burke-Ernzerhof exchange-correlational functional. The magnetism can be induced by the doping of V, Cr, Mn, Fe, and Co atoms. The magnetic moments of these systems mainly arises from the transition metal dopants. Co and Fe dopants transform the semiconducting GaP to metal, while V doping in GaP still retains semiconducting properties with a decreased band gap. Half-metallic p-type and n-type characteristics appeared in (Ga, Cr)P and (Ga, Mn)P, respectively. Finally, these computations imply that transition-metal doped GaP can be a promising dilute magnetic semiconductor for applications in spintronic devices.