Study on structural, mechanical, electronic, vibrational, optical and thermo-dynamical behaviour of ZB Structured BeZ (Z=S, Se and Te) using ATK-DFT

Abstract

The present research is a systematic computational study focused on structural, mechanical, electronic, vibrational, optical and thermo-dynamical properties of zincblende (B3) structured beryllium chalcogenides BeZ (Z=S, Se, Te) compounds using ATK-DFT method using PZ and PBEsol exchange and correlation potentials within the local density approximation (LDA) and the generalized gradient approximation (GGA) respectively and their comparison. The k-point and energy cut-off values were tested and provided convergence in self-consistent calculations. The structural parameters such as lattice constant, bulk modulus, second order elastic constants (C11, C12, C44) and material properties (B, G, Y and σ) for these crystals are computed and discussed. To explain the electronic properties, electronic energy band structure, complex band structures, phonon band structure, phonon density of state and electron density distribution are plotted. The effect of pressure on elastic constant, material properties and phase transitions are also studied, including phase transition from ZB structure to NiAs appearing at 53 GPa, 49 GPa and 33 GPa for BeS, BeSe, and BeTe respectively.