Dft And X-ray Study Of Structural, Electronic, Elastic And Optical Properties In Be1–xznxs Alloys Depending On Vegard’s Law.

Gultekin, A., Pashaei, P., Khan, Z. A., Ozturk, M.K., Tamer, M. and Bas, Y., 2016. Dft And X-ray Study Of Structural, Electronic, Elastic And Optical Properties In Be1–xznxs Alloys Depending On Vegard’s Law. International Journal of Computational Methods & Experimental Measurements, 3 (4), 340 - 349.

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DOI: 10.2495/CMEM-V3-N4-340-349

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.

Item Type:Article
ISSN:2046-0546
Uncontrolled Keywords:BeZnS, Castep, DFT, Vegard
Subjects:UNSPECIFIED
Group:Faculty of Science and Technology
ID Code:23118
Deposited By: Unnamed user with email symplectic@symplectic
Deposited On:03 Feb 2016 09:16
Last Modified:03 Feb 2016 09:16

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