INFLUENCE OF HUBBARD COEFFICIENT ON THE STRUCTURAL, ELECTRONIC, MAGNETIC AND OPTICAL PROPERTIES OF Mn/Fe CODOPED ZnS

We have investigated the structural, electronic and magnetic properties of substitutional iron and manganese transition metal impurities in wurtzite ZnFeMnS by employing the abinitio method. Calculations were performed by using the full potential linearized augmented plane wave (FPLAPW) method within the framework of spin-polarized density functional theory (DFT). The electronic exchange correlation energy is described by generalized gradient approximation GGA and GGA+U (where U is the Hubbard correction). The GGA+U method is applied to iron 3d states. We have calculated the lattice parameters, bulk modulus, the first pressure derivative of the bulk modulus and the cohesive energies. The calculated densities of states presented in this study identify the half-metallic behavior of ZnFeMnS when we use the GGA+U scheme with spin up channels metallic and spin down ones semiconducting. The half-metallicity depends strongly on the value of Hubbard coefficient U until the critical value of 8 eV. Furthermore, we have calculated optical properties, and found interesting results.