First-principle calculations of electronic and ferromagnetic properties of

摘要

We have used the first-principle calculations of density functional theory within full-potential linearized augmented plane-wave method to investigate the electronic and ferromagnetic properties of alloys. The electronic structures of and exhibit a half-metallic ferromagnetic character with spin polarization of 100 %. The total magnetic moment per V atom for each compound is integral Bohr magneton of 2 , confirming the half-metallic feature of . Therefore, these materials are half-metallic ferromagnets useful for possible spintronics applications.