Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy)
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Electrochemical Science Group (ESG)
2014
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my.unimap-353982014-06-11T14:04:25Z Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy) Ali Hussain, Reshak, Prof. Dr. Sikander, Azam maalidph@yahoo.co.uk sikander.physicst@gmail.com Charge density DFT Electronic structure Fermi surface FPLAPW calculations Optical properties Link to publisher's homepage at http://www.electrochemsci.org/ We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of LnVO4(Ln= Sm, Eu, Gd and Dy) based on density-functional theory using the local density approximation (LDA), generalized-gradient approximation (GGA) and the Engel Vosko GGA formalism (EV-GGA). The calculated band structure and density of states show that LnVO4 compound is metallic. The total DOS at Fermi level N(EF) were 1.49, 0.95, 1.93 and 4.69 states/eV unit cell, and the bare electronic specific heat coefficient (γ) are 0.26, 0.16, 0.33 and 0.81 mJ/mol-K2 for SmVO4, EuVO4, GdVO4 and DyVO4, respectively. The Fermi surface of EuVO4 compound is composed of one band and SmVO4, GdVO4 and DyVO4 composed of two bands crossing along the γ-A direction of Brillion zone. The bonding features are analyzed by using the electronic charge density contour in the (1 0 1) crystallographic plane. We found that Ln-O and V-O atoms forms a strong covalent. For further insight information about the electronic structure, the optical properties are derived and analyzed. 2014-06-11T14:04:25Z 2014-06-11T14:04:25Z 2013-08 Article International Journal of Electrochemical Science, vol. 8(8), 2013, pages 10396-10423 1452-3981 http://www.electrochemsci.org/list13.htm#issue8 http://dspace.unimap.edu.my:80/dspace/handle/123456789/35398 en Electrochemical Science Group (ESG) |
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Charge density DFT Electronic structure Fermi surface FPLAPW calculations Optical properties Ali Hussain, Reshak, Prof. Dr. Sikander, Azam Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy) |
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Link to publisher's homepage at http://www.electrochemsci.org/ |
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maalidph@yahoo.co.uk |
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maalidph@yahoo.co.uk Ali Hussain, Reshak, Prof. Dr. Sikander, Azam |
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Ali Hussain, Reshak, Prof. Dr. Sikander, Azam |
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Ali Hussain, Reshak, Prof. Dr. |
title |
Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy) |
title_short |
Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy) |
title_full |
Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy) |
title_fullStr |
Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy) |
title_full_unstemmed |
Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy) |
title_sort |
theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of lnvo4 (ln= sm, eu, gd and dy) |
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Electrochemical Science Group (ESG) |
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2014 |
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http://dspace.unimap.edu.my:80/dspace/handle/123456789/35398 |
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