First–principles investigation of half metallic ferromagnetism in Ti-doped MgTe binary alloy via modified Becke-Johnson potential

Abstract

Thefull-potential-linear-augmented-plane-waves (FPLAPW) method based on Density Functional Theory (DFT) has been used to study structural, electronic and magnetic properties of Ti-doped MgTe semiconductor at the dopant concentrations, x=0.25, 0.12 and 0.06. The mBJpotential coupled with GGA has been used to calculate the various ground state properties. Our calculated results revealed that these compounds are half-metallic ferromagnets with 100% spin polarization at fermi level (EF). Ti dopinginduced the total magnetic moment of 2µBin MgTe at all dopant concentrations although there is no magnetic moment present in the host compound. The origin of half-metallicity in doped MgTeis due to the hybridization between Ti-d and Te-p statesin the vicinity of fermi energy. The occurrence of both magnetism and robust half metallicity in these resultant compounds makes them useful for spintronic Devices.