Effect of tellurium concentration on the structural, electronic and mechanical properties of beryllium sulphide: A DFT approach

The structural, electronic and mechanical properties of B e S 1 − x T e x are studied within the concentration range of 0 ⩽ x ⩽ 1 using first-principles plane–wave Pseudopotential density functional theory (DFT) approach. We have used generalized gradient approximation (GGA) to treat the exchange-correlation potentials. The elastic constants, bulk, shear and Young’s moduli, Poisson’s ratio, and Zener’s anisotropic factors are calculated. The results were found to be in agreement with other available theoretical and experimental values. It was also observed that the existence and increase of Tellurium concentration decreases the hardness of the alloy.