Insight into the role of transition metals doping in GeTe for spintronic application: Spin density functional study
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Abstract
The structural, electronic and magnetic properties of GeTe semiconductors doped with several transition metals are determined by the spin density functional theory. Due to the formation energies, (Ge, Cr)Te is the most stable among all doped systems. The incorporation of transition metals convinces the reduction of lattice parameters and volumes. The total magnetization is mainly contributed from transition metal, Te and Ge atoms, respectively. The p-d exchange hybridization gives rise to the magnetism. (Ge, Mn)Te is the semiconductor with a reduced band gap. Co, Ni and Cu impurities convert semiconductor to metal. Possibility of p-type half metallicity in V-, Cr- and Fe-substituted GeTe is achieved. Finally, the theoretical work delivers the valuable clues for improving the understanding of transition-metal doping impacts and sheds some light on the exploration of spintronic materials based on transition-metal doped GeTe
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