Investigation of electronic structure and half-metallic ferromagnetic behavior with large half-metallic gap in $$\hbox {Sr}_{1-x}\hbox {V}_{x}\hbox {O}$$ Sr 1 - x V x O

Abstract

In this study, we investigate the electronic structure and magnetic properties of V-doped rock-salt SrO as a $$\hbox {Sr}_{1-x}\hbox {V}_{x}\hbox {O}$$ ternary compound at concentration $$x = 0.25$$ by the use of first-principle calculations of density functional theory using the full potential linearized augmented plane wave method. The electronic structures of $$\hbox {Sr}_{0.75}\hbox {V}_{0.25}\hbox {O}$$ have a half-metallic character due to the metallic nature of majority-spin states and semiconducting features of minority-spin states. From results of the magnetic properties, we have found that the $$\hbox {Sr}_{0.75}\hbox {V}_{0.25}\hbox {O}$$ has a total magnetic moment of $$3\,\mu _{\mathrm{B}}$$ and the p–d exchange coupling is ferromagnetic between V magnetic impurity and the host carriers of O atoms. The $$\hbox {Sr}_{0.75}\hbox {V}_{0.25}\hbox {O}$$ compound exhibits a wide half-metallic gap of 1.00 eV; this factor is a fundamental characteristic of half-metallic ferromagnetic materials for spintronics applications.