Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na₃VF₆

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Main Authors: Ali Hussain, Reshak, Prof. Dr., Sikander, Azam
Other Authors: sikander.physicst@gmail.com
Format: Article
Language:English
Published: Elsevier/NORTH-HOLLAND 2014
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Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/32747
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spelling 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
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 Electronic structure
Electronic charge density
Fermi surface
Optical properties
Thermal properties
spellingShingle 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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score 13.209306