DFT prediction of structural, electronic and magnetic properties of Sr0.75TM0.25S (TM is 3d transition metals)

Abstract

ABSTRACTIn recent years, the scientific community has done great efforts to search for new materials suitable for spintronics applications. Diluted magnetic semiconductors have been considered as prospective candidates to be used in spintronic devices. In this paper, we have used the full-potential linearised augmented plane wave (FP-LAPW) method within density functional theory framework to study the structural, electronic and magnetic properties of the strontium sulfide SrS doped with 3d transition metals (TM) with TM concentration (). The generalised gradient approximation proposed by Wu-Cohen (GGA-WC) was adopted to deal with the exchange-correlation effect and the Tran–Blaha modified Becke–Johnson exchange potential was also employed to calculate the electronic and magnetic properties in order to obtain accurate results. Our calculations show that the SrS doped with Ti, V, Cr, Mn, Fe and Ni are half-metallic with relatively wide ferromagnetic band gap E. However only five materials, namely, , , , and may be candidates for spintronic applications as they exhibit a wide half-metallic band gap of 1.002, 0.587, 1.201, 0.533 and 0.661 eV, respectively. Finally, results indicate that TM atoms are those that determine the magnetic properties of materials at hand.