Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na₃VF₆
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2014
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my.unimap-327472014-06-11T10:45:26Z Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na₃VF₆ Ali Hussain, Reshak, Prof. Dr. Sikander, Azam sikander.physicst@gmail.com sikandar_hu@yahoo.com Electronic structure Electronic charge density Fermi surface Optical properties Thermal properties Link to publisher's homepage at http://www.journals.elsevier.com The electronic structure, charge density and Fermi surface of Na₃VF₆ compound have been examined with the support of density functional theory (DFT). Using the full potential linear augmented plane wave method, we employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel–Vosko GGA (EVGGA) to treat the exchange correlation potential to solve Kohn–Sham equations. The calculation show that Na₃VF₆ compound has metallic nature and the Fermi energy (EF) is assessed by overlapping of V-d state. The calculated density of states at the EF are about 18.655, 51.932 and 13.235 states/eV, and the bare linear low-temperature electronic specific heat coefficient (γ) is found to be 3.236 mJ/mol-K², 9.008 mJ/mol-K² and 2.295 mJ/mol-K2 for LDA, GGA and EVGGA, respectively. The Fermi surface is composed of two sheets. The chemical bonding of Na₃VF₆ compound is analyzed through the electronic charge density in the (1 1 0) crystallographic plane. The optical constants and thermal properties were also calculated and discussed. 2014-03-14T06:50:15Z 2014-03-14T06:50:15Z 2014 Article Journal of Magnetism and Magnetic Materials, vol.358–359, 2014, pages 16–22 0304-8853 http://dspace.unimap.edu.my:80/dspace/handle/123456789/32747 http://www.sciencedirect.com/science/article/pii/S0304885314000456 http://dx.doi.org/10.1016/j.jmmm.2014.01.034 en Elsevier/NORTH-HOLLAND |
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English |
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Electronic structure Electronic charge density Fermi surface Optical properties Thermal properties |
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Electronic structure Electronic charge density Fermi surface Optical properties Thermal properties Ali Hussain, Reshak, Prof. Dr. Sikander, Azam Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na₃VF₆ |
| description |
Link to publisher's homepage at http://www.journals.elsevier.com |
| author2 |
sikander.physicst@gmail.com |
| author_facet |
sikander.physicst@gmail.com Ali Hussain, Reshak, Prof. Dr. Sikander, Azam |
| format |
Article |
| author |
Ali Hussain, Reshak, Prof. Dr. Sikander, Azam |
| author_sort |
Ali Hussain, Reshak, Prof. Dr. |
| title |
Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na₃VF₆ |
| title_short |
Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na₃VF₆ |
| title_full |
Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na₃VF₆ |
| title_fullStr |
Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na₃VF₆ |
| title_full_unstemmed |
Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na₃VF₆ |
| title_sort |
density of states, optical and thermoelectric properties of perovskite vanadium fluorides na₃vf₆ |
| publisher |
Elsevier/NORTH-HOLLAND |
| publishDate |
2014 |
| url |
http://dspace.unimap.edu.my:80/dspace/handle/123456789/32747 |
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1643796972427018240 |
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13.222552 |