X-ray and ab initio study of structural, electronic, elastic and optical properties in Be1-xZnxS alloys depending on Vegard’s law

This source preferred by Zulfiqar Khan

Authors: Gultekin, A., Pashaei, P., Khan, Z., Ozturk, M.K., Tamer, M. and Bas, Y.


Start date: 21 April 2015

Structural, optical and electronic properties and elastic constants of Be1-xZnxS alloys have been studied by employing Castep program based on density functional theory (DFT). The Generalized Gradient Approximation (GGA) and Local Density Approximation (LDA) were utilized as exchange correlation. Using elastic constants for compounds, bulk modulus, banned band gap, Fermi energy and Kramers-Kronig relations; dielectric constants and the refractive index have been found through calculations. Apart from these, X-ray device has been discovered based on elastic constants, bulk modulus and Vegards law. These properties of ternary alloys have been explored using the properties of binary alloys. It is seen that results obtained from both methods are all in agreement.

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