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

摘要

The full-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 (E_F). 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.