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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43921999" target="_blank" >RIV/49777513:23640/14:43921999 - isvavai.cz</a>
Alternative codes found
RIV/49777513:23210/14:43921999
Result on the web
<a href="http://dx.doi.org/10.1016/j.jmmm.2014.01.034" target="_blank" >http://dx.doi.org/10.1016/j.jmmm.2014.01.034</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jmmm.2014.01.034" target="_blank" >10.1016/j.jmmm.2014.01.034</a>

Result language
angličtina
Original language name
Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na3VF6
Original language 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 byoverlapping 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 2.295mJ/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 cons
Czech name
—
Czech description
—

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BE - Theoretical physics
OECD FORD branch
—

Project
<a href="/en/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centre of the New Technologies and Materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Similar results(10)