Ab initio study of structural, electronic, magnetic and optical properties of Ti-doped ZnTe and CdTe

The full potential linearized augmented plane wave method within the framework of density functional theory (DFT) is employed to investigate the structural, magnetic, electronic and optical properties of Ti -doped ZnTe and CdTe in the zinc blende phase. In this approach the local spin density approximation (LSDA) is used for the exchange-correlation (XC) potential. Results are provided for the lattice constant, bulk modulus, pressure derivative, magnetic moment, band structure, density of states and refractive indices. Our results are compared with other theoretical works and good agreement is shown.