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The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe₂

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Bibliographic Details
Main Authors: Ali Hussain, Reshak, Prof. Dr., Wilayat, Khan
Other Authors: walayat76@gmail.com
Format: Article
Language:English
Published: Elsevier 2014
Subjects:
Electronic structure
Electronic charge density
Linear optical properties
Nonlinear optical susceptibilities
DFT
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/32748
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spelling my.unimap-327482014-03-14T07:07:48Z The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe₂ Ali Hussain, Reshak, Prof. Dr. Wilayat, Khan walayat76@gmail.com Electronic structure Electronic charge density Linear optical properties Nonlinear optical susceptibilities DFT Link to publisher's homepage at http://www.elsevier.com Self-consistent calculations is performed using the full potential linear augmented plane wave (FP-LAPW) technique based on density functional theory (DFT) to investigate the electronic band structure, density of states, electronic charge density, linear and non-linear optical properties of α-LiAlTe₂ compound having tetragonal symmetry with space group IView the MathML source4¯2d. The electronic structure are calculated using the Ceperley Alder local density approach (CA-LDA), Perdew Burke and Ernzerhof generalize gradient approach (PBE-GGA), Engel–Vosko generalize gradient approach (EVGGA) and modified Becke Johnson approach (mBJ). Band structure calculations of (α-LiAlTe2) depict semiconducting nature with direct band gap of 2.35 eV (LDA), 2.48 eV (GGA), 3.05 eV (EVGGA) and 3.13 eV (mBJ), which is comparable to experimental value. The calculated electronic charge density show ionic interaction between Te and Li atoms and polar covalent interaction between Al and Te atoms. Some optical susceptibilities like dielectric constants, refractive index, extension co-efficient, reflectivity and energy loss function have been calculated and analyzed on the basis of electronic structure. The compound α-LiAlTe2 provides a considerable negative value of birefringence of −0.01. Any anisotropy observed in the linear optical properties which are in favor to enhance the nonlinear optical properties. The symbol View the MathML sourceχabc(2)(ω) represents the second order nonlinear optical susceptibilities, possess six non-zero components in this symmetry (tetragonal), called: 1 2 3, 2 1 3, 2 3 1, 1 3 2, 3 1 2 and 3 2 1 components, in which 1 2 3 is the dominant one having value 26.49 pm/V. 2014-03-14T07:00:42Z 2014-03-14T07:00:42Z 2014 Article Journal of Alloys and Compounds, vol.592, 2014, pages 92–99 0925-8388 http://dspace.unimap.edu.my:80/dspace/handle/123456789/32748 http://www.sciencedirect.com/science/article/pii/S0925838814000127 http://dx.doi.org/10.1016/j.jallcom.2013.12.251 en Elsevier
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic Electronic structure
Electronic charge density
Linear optical properties
Nonlinear optical susceptibilities
DFT
spellingShingle Electronic structure
Electronic charge density
Linear optical properties
Nonlinear optical susceptibilities
DFT
Ali Hussain, Reshak, Prof. Dr.
Wilayat, Khan
The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe₂
description Link to publisher's homepage at http://www.elsevier.com
author2 walayat76@gmail.com
author_facet walayat76@gmail.com
Ali Hussain, Reshak, Prof. Dr.
Wilayat, Khan
format Article
author Ali Hussain, Reshak, Prof. Dr.
Wilayat, Khan
author_sort Ali Hussain, Reshak, Prof. Dr.
title The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe₂
title_short The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe₂
title_full The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe₂
title_fullStr The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe₂
title_full_unstemmed The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe₂
title_sort density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-lialte₂
publisher Elsevier
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/32748
_version_ 1643796972725862400
score 13.211869

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