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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/49777513:23210/14:43921999

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BE - Teoretická fyzika

OECD FORD obor

—

Projekt

<a href="/cs/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centrum nových technologií a materiálů (CENTEM)</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Magnetism and Magnetic Materials

ISSN

0304-8853

e-ISSN

—

Svazek periodika

358-359

Číslo periodika v rámci svazku

květen 2014

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

16-22

Kód UT WoS článku

000332393500004

EID výsledku v databázi Scopus

—