WIT Press


DFT and X-ray study of structural, electronic, elastic and optical properties in BE1–XZNXS alloys depending on Vegard’s law



Price

Free (open access)

Paper DOI

10.2495/CMEM-V3-N4-340-349

Volume

Volume 3 (2015), Issue 4

Pages

9

Page Range

340 - 349

Author(s)

A. GULTEKIN, P. PASHAEI, Z. KHAN, M.K. OZTURK, M. TAMER & Y. BAS

Abstract

Structural, optical and electronic properties and elastic constants of Be1–xZnxS alloys have been studied by employing the commercial code Castep based on density functional theory. The generalized gradient approximation and local density approximation were utilized as exchange correlation. Using elastic constants for compounds, bulk modulus, band gap, Fermi energy and Kramers–Kronig relations, dielectric constants and the refractive index have been found through calculations. Apart from these, X-ray measurements revealed elastic constants and Vegard’s law. It is seen that results obtained from theory and experiments are all in agreement.

Keywords

BeZnS, Castep, DFT, Vegard