Electronic structure, optical and magnetic properties of Zn1−xMxTe (M = Ti, Cr and Mn) Ab initio calculations

Optical and electronic properties of zinc blende ZnTe bulk and doped with transition metals (Ti, Cr and Mn) have been calculated using a Full Potential Augmented Plane Wave (FP-LAPW) method within the density functional theory. The exchange-correlation potential was treated with the Generalized Gradient Approximation (GGA) to calculate the total energy. For the electronic and optical properties calculations, the exchange and correlation effects were treated by the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential to prevent the inconvenience of the underestimation of the energy gaps in GGA. The obtained results are compared to available experimental data and to other theoretical calculations.