UGC Approved Journal no 63975(19)

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Published in:

Volume 5 Issue 9
September-2018
eISSN: 2349-5162

UGC and ISSN approved 7.95 impact factor UGC Approved Journal no 63975

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JETIRB006049


Registration ID:
185923

Page Number

256-259

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Title

A Density Functional Approach to Study Alkali Metal Chalcogenides

Abstract

The present work represents an ab initio study of structural, electronic and elastic properties of some Potassium Lithium Chalcogenides, KLiS and KLiSe using the local density approximation, generalised gradient approximation and hybrid approach of linear combination of atomic orbitals method. The paper includes calculations of lattice parameters and elastic constants C11, C12, C13, C33, C44, and C66 of the chalcogenides. Also, the bulk modulus (B), shear modulus (G), Young’s modulus (E) and Poisson’s ratio (ν) have been evaluated. The results show that these compounds satisfy the mechanical stability criteria and exhibit brittle nature. The band structure calculations show that both the compounds posses indirect band gap.

Key Words

Second Order Elastic Constants, Density Functional Theory, Alkali Metal Chalcogenide, Electronic Properties

Cite This Article

"A Density Functional Approach to Study Alkali Metal Chalcogenides", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.5, Issue 9, page no.256-259, September-2018, Available :http://www.jetir.org/papers/JETIRB006049.pdf

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2349-5162 | Impact Factor 7.95 Calculate by Google Scholar

An International Scholarly Open Access Journal, Peer-Reviewed, Refereed Journal Impact Factor 7.95 Calculate by Google Scholar and Semantic Scholar | AI-Powered Research Tool, Multidisciplinary, Monthly, Multilanguage Journal Indexing in All Major Database & Metadata, Citation Generator

Cite This Article

"A Density Functional Approach to Study Alkali Metal Chalcogenides", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.5, Issue 9, page no. pp256-259, September-2018, Available at : http://www.jetir.org/papers/JETIRB006049.pdf

Publication Details

Published Paper ID: JETIRB006049
Registration ID: 185923
Published In: Volume 5 | Issue 9 | Year September-2018
DOI (Digital Object Identifier):
Page No: 256-259
Country: Udaipur, Rajasthan, India .
Area: Science & Technology
ISSN Number: 2349-5162
Publisher: IJ Publication


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