Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl 6
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Elsevier B.V.
2014
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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. |
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English |
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DFT Europium compounds GGA Terbium compound |
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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 |