Band parameters for Zn_(1_x)Mo_xTe studied by means of spin-polarized first-principles calculations

摘要

We report on spin-polarized first-principles calculations within the generalized gradient approximation of structural parameters, dielectric function spectra, and total magnetic moment of hypothetical zinc-blende Zn1-xMoxTe. Good accord is generally obtained between our results and those available from the literature. A close inspection of the composition dependence of the features of interest shows that the lattice parameter violates the Vegard's law, the magnetism and character of the material in question depend strongly on the composition x and the spin channel, the optical response function shifts toward either higher or lower photon energies (depending on x) and the total magnetic moment increases with increasing the Mo concentration.