Theoretical characterization of induced ferromagnetism, half-metallic behavior, electronic properties in new Ti-doped BaO

Abstract

The first principle methods are employed to determine the electronic properties, half-metallic ferromagnetism and exchange splitting in Ba 1−x Ti x O compound based on titanium (Ti)-doped BaO at concentration x \u2009=\u20090.125. The generalised gradient functional of Wu and Cohen is utilized to characterize the structural parameters of both BaO and Ba 0.875 Ti 0.125 O materials, whereas the Tran-Blaha-modified Becke-Johnson potential is used to calculate the magnetic properties and electronic structures with perfect band gaps. The variations of lattice constants and bulk modulus of Ba 0.875 Ti 0.125 O were investigated. In Ba 0.875 Ti 0.125 O, the ferromagnetic arrangement is mainly endorsed by the direct exchange splitting. The Ba 0.875 Ti 0.125 O compound is true half-metallic ferromagnetic and 100% spin polarization with a half-metallic gap of 0.803\xa0eV. Consequently, the Ba 0.875 Ti 0.125 O can be considered as potential material for spintronics.