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)
The result's identifiers
Result code in 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>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
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)
Original language description
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
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BH - Optics, masers and lasers
OECD FORD branch
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Result continuities
Project
<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE
ISSN
1452-3981
e-ISSN
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Volume of the periodical
8
Issue of the periodical within the volume
8
Country of publishing house
RS - THE REPUBLIC OF SERBIA
Number of pages
28
Pages from-to
10396-10423
UT code for WoS article
000323548600021
EID of the result in the Scopus database
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