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

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	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 (gama) 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. 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 (gama) 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. (en)
Title	Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na3VF6 Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na3VF6 (en)
skos:prefLabel	Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na3VF6 Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na3VF6 (en)
skos:notation	RIV/49777513:23640/14:43921999!RIV15-MSM-23640___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0088)
http://linked.open...iv/cisloPeriodika	květen 2014
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	AL- JAARY, Ali Reshak
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Západočeská univerzita v Plzni / Nové technologie - výzkumné centrum
http://linked.open...dnocenehoVysledku	10233
http://linked.open...ai/riv/idVysledku	RIV/49777513:23640/14:43921999
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Thermal properties; Optical properties; Fermi surface; Electronic charge density; Electronic structure (en)
http://linked.open.../riv/klicoveSlovo	Electronic charge density Thermal properties Electronic structure Fermi surface Optical properties
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[68D5A5936488]
http://linked.open...i/riv/nazevZdroje	Journal of Magnetism and Magnetic Materials
http://linked.open...in/vavai/riv/obor	BE
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Centre of the New Technologies and Materials
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	358-359
http://linked.open...iv/tvurceVysledku	Azam, Sikander Al-Jaary, Ali H. Reshak
http://linked.open...ain/vavai/riv/wos	000332393500004
issn	0304-8853
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.jmmm.2014.01.034
http://localhost/t...ganizacniJednotka	23640

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