Theoretical Study Of The Structural, Electronic Structure, Fermi Surface, Electronic Charge Density and Optical Properties of the of LnVO(4) (Ln= Sm, Eu, Gd and Dy)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885138" target="_blank" >RIV/60076658:12520/13:43885138 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical Study Of The Structural, Electronic Structure, Fermi Surface, Electronic Charge Density and Optical Properties of the of LnVO(4) (Ln= Sm, Eu, Gd and Dy)

Popis výsledku v původním jazyce

We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of LnVO(4) (Ln= Sm, Eu, Gd and Dy) based on density-functional theory using the local density approximation (LDA), generalized-gradient approximation (GGA) and the Engel Vosko GGA formalism (EV-GGA). The calculated band structure and density of states show that LnVO(4) compound is metallic. The total DOS at Fermi level N(E-F) were 1.49, 0.95, 1.93 and 4.69 states/eV unitcell, and the bare electronic specific heat coefficient (gamma) are 0.26, 0.16, 0.33 and 0.81 mJ/mol-K-2 for SmVO4, EuVO4, GdVO4 and DyVO4, respectively. The Fermi surface of EuVO4 compound is composed of one band and SmVO4, GdVO4 and DyVO4 composed of two bands crossing along the Gamma-A direction of Brillion zone. The bonding features are analyzed by using the electronic charge density contour in the (1 0 1) crystallographic plane. We found that Ln-O and V-O atoms forms a strong covale

Název v anglickém jazyce

Theoretical Study Of The Structural, Electronic Structure, Fermi Surface, Electronic Charge Density and Optical Properties of the of LnVO(4) (Ln= Sm, Eu, Gd and Dy)

Popis výsledku anglicky

We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of LnVO(4) (Ln= Sm, Eu, Gd and Dy) based on density-functional theory using the local density approximation (LDA), generalized-gradient approximation (GGA) and the Engel Vosko GGA formalism (EV-GGA). The calculated band structure and density of states show that LnVO(4) compound is metallic. The total DOS at Fermi level N(E-F) were 1.49, 0.95, 1.93 and 4.69 states/eV unitcell, and the bare electronic specific heat coefficient (gamma) are 0.26, 0.16, 0.33 and 0.81 mJ/mol-K-2 for SmVO4, EuVO4, GdVO4 and DyVO4, respectively. The Fermi surface of EuVO4 compound is composed of one band and SmVO4, GdVO4 and DyVO4 composed of two bands crossing along the Gamma-A direction of Brillion zone. The bonding features are analyzed by using the electronic charge density contour in the (1 0 1) crystallographic plane. We found that Ln-O and V-O atoms forms a strong covale

Druh

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

CEP obor

BH - Optika, masery a lasery

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2013

Kód důvěrnosti údajů

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

Název periodika

INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE

ISSN

1452-3981

e-ISSN

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Svazek periodika

8

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

RS - Srbská republika

Počet stran výsledku

28

Strana od-do

10396-10423

Kód UT WoS článku

000323548600021

EID výsledku v databázi Scopus

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