DFT calculation of the electronic and optical properties of Ag2PdO2 from X-ray and neutron crystallographic data
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885137" target="_blank" >RIV/60076658:12520/13:43885137 - isvavai.cz</a>
Result on the web
<a href="http://www.sciencedirect.com/science/article/pii/S1293255813001611" target="_blank" >http://www.sciencedirect.com/science/article/pii/S1293255813001611</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.solidstatesciences.2013.05.011" target="_blank" >10.1016/j.solidstatesciences.2013.05.011</a>
Alternative languages
Result language
angličtina
Original language name
DFT calculation of the electronic and optical properties of Ag2PdO2 from X-ray and neutron crystallographic data
Original language description
Electronic and optical properties of ternary silver palladium oxide (Ag2PdO2) are investigated using density functional theory. Two different possible approximations for the exchange correlation potentials were employed. The X-ray and neutron crystallographic data were optimized by minimization of the forces (1 mRy/a.u.) acting on the atoms. The electronic structure, electron space charge density, chemical bonding and optical dielectric were determined from the relaxed geometry seeking deep insight understanding of this material. Our calculated energy band gap (0.15 eV) shows a good agreement with the experimental value (0.18 eV).
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)
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
Solid State Sciences
ISSN
1293-2558
e-ISSN
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Volume of the periodical
22
Issue of the periodical within the volume
Neuveden
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
6
Pages from-to
50-55
UT code for WoS article
000323356500008
EID of the result in the Scopus database
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