Investigation of electronic structure and half-metallic ferromagnetic behavior with large half-metallic gap in Sr1-xVxO

摘要

In this study, we investigate the electronic structure and magnetic properties of V-doped rock-salt SrO as a Sr1-xVxO 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 Sr0.75V0.25O 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 Sr0.75V0.25O has a total magnetic moment of 3 mu B and the p-d exchange coupling is ferromagnetic between V magnetic impurity and the host carriers of O atoms. The Sr0.75V0.25O 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.