Abstract
From first-principle calculations with the generalized gradient approximation (GGA) method, the structural, electronic and magnetic properties of the hexagonal Pd1−x Fe x Te (x = 0, 0.0625, 0.125) compound have been studied. Three kinds of doping models corresponding to above the Fe-doped concentration x were proposed and further verified to be rational. On these models, the calculation of energy minimization manifests that the ferromagnetic (FM) phase is more stable than the nonmagnetic (NM) phase. And, the analysis of the density of states (DOS) indicates that the electronic properties are largely determined by the Pd-d, Te-p, and Fe-d electronic states and that the total DOS at the Fermi Level increases with the concentration x. Furthermore, the calculation of magnetic properties shows that the Fe-d electrons are responsible for the ferromagnetism of both Pd0.9375Fe0.0625Te and Pd0.875Fe0.125Te, that the more the spin splitting of the Fe-d states is, the larger the induced magnetic moment is, and also that the total magnetic moment of Pd1−x Fe x Te increases with the concentration x.
Published Version
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