Ab initio calculations of the structural, electronic and optical properties of BeSiP2 ternery chalcopyrite

Structural, Electronic and optical properties of ternary chalcopyrite BeSiP2 were studied using the first principles density functional calculations performed in the full potential linear augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code. In this approach the Tran-Blaha modified Becke-Johnson potential (TB-mBJ) is used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus, and its pressure derivative. The band structure, density of states and the optical properties, including the real and imaginary part of dielectric function, reflectivity and absorption co-efficient are also given. The results are compared with previous theoretical calculations and the available experimental data.