Structural and mechanical properties of ZnTe in the zincblende phase

摘要: Purpose: The aim of this work investigate to the structural and mechanical properties ZnTe in B3 structure, using ab initio method based on Density Functional Theory (DFT). Design/methodology/approach: Vienna Simulation Package (VASP) has been used perform electronic structure calculations. projector-augmented wave formalism (PAW) implemented package leads very accurate result comparable other all-electron methods. exchange correlation functions are treated within DFT by generalized gradient approximation. Findings: lattice parameter, bulk modulus, it’s pressure derivative elastic stiffness coefficients calculated. Our results for parameters constants at equilibrium phase good agreement with available experimental theoretical studies. We have also investigated dependence see effect. Research limitations/implications: These compounds convenient many technological applications because they direct energy band gaps property light emitters room temperature. Practical implications: applications, such as solid state laser devices, photovoltaic solar cells, remote control systems, thin films, transistors, THz emitter, detector imaging systems etc. Originality/value: In work, determination high pressures will lead new these materials.