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Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl 6

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Main Authors: Sikander, Azam, Ali Hussain, Reshak, Prof. Dr.
Other Authors: sikander.physicst@gmail.com
Format: Article
Language:English
Published: Elsevier B.V. 2014
Subjects:
DFT
Europium compounds
GGA
Terbium compound
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/32786
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spelling my.unimap-327862014-03-17T04:41:32Z Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl 6 Sikander, Azam Ali Hussain, Reshak, Prof. Dr. sikander.physicst@gmail.com sikandar_hu@yahoo.com maalidph@yahoo.co.uk DFT Europium compounds GGA Terbium compound Link to publisher's homepage at http://www.elsevier.com Through the assist of the full-potential linear augmented plane wave (FPLAPW) method, the calculations of the electronic band structure, density of states, charge density, Fermi energy and regularity dependent dielectric functions of Cs2KTbCl6 and Cs2KEuCl6 are reported. This study shows that the nature of both these compounds is metallic. The generalized gradient approximations (GGA) exchange correlation potential was applied. The densities of states around Fermi level are frequently subjugated by Eu/Tb-f and DOS below Fermi level are subjugated by Eu/Tb-s/d, Cs-s, Cl-s and K-s/p. The value of the DOS at Fermi level N(EF) is 17.02 and 4.86 (states per unit cell per eV) for Cs2KEuCl6 and Cs2KTbCl6. The bare electronic specific heat coefficient, is found to be 2.95 and 0.84 mJ/mol K2 for Cs 2KEuCl6 and Cs2KTbCl6, respectively. Three bands crossing the Fermi level along the Γ-A direction of Brillion zone of Cs2KTbCl6 compound and one band crossing along the Γ-A direction of Brillion zone of Cs2KEuCl6 compounds, to form the Fermi surface. There exists a strong hybridization between Tb/Eu-K-p and Cl-s K-s and at -5.0 and -4.0 eV. 2014-03-17T04:41:32Z 2014-03-17T04:41:32Z 2013 Article Physica B: Condensed Matter, vol. 431, 2013, pages 102-108 0921-4526 http://www.sciencedirect.com/science/article/pii/S0921452613005280 http://dspace.unimap.edu.my:80/dspace/handle/123456789/32786 en Elsevier B.V.
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 DFT
Europium compounds
GGA
Terbium compound
spellingShingle DFT
Europium compounds
GGA
Terbium compound
Sikander, Azam
Ali Hussain, Reshak, Prof. Dr.
Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl 6
description Link to publisher's homepage at http://www.elsevier.com
author2 sikander.physicst@gmail.com
author_facet sikander.physicst@gmail.com
Sikander, Azam
Ali Hussain, Reshak, Prof. Dr.
format Article
author Sikander, Azam
Ali Hussain, Reshak, Prof. Dr.
author_sort Sikander, Azam
title Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl 6
title_short Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl 6
title_full Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl 6
title_fullStr Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl 6
title_full_unstemmed Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl 6
title_sort study of electronic structure, charge density, fermi energy and optical properties of cs2ktbcl6 and cs2keucl 6
publisher Elsevier B.V.
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/32786
_version_ 1643796991209111552
score 13.222552

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