Electronic properties of orthorhombic BaSn2S5 single crystal
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F15%3A43923277" target="_blank" >RIV/49777513:23640/15:43923277 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1007/s12648-014-0605-4" target="_blank" >http://dx.doi.org/10.1007/s12648-014-0605-4</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s12648-014-0605-4" target="_blank" >10.1007/s12648-014-0605-4</a>
Alternative languages
Result language
angličtina
Original language name
Electronic properties of orthorhombic BaSn2S5 single crystal
Original language description
A theoretical investigation of the electronic structure and linear optical properties of compound is performed using the full-potential linearized augmented plane wave based on the local density approximation, generalized gradient approximation, Engel-Vosko generalized gradient approximation and the modified Becke-Johnson to solve the exchange correlation potential. The calculated energy gaps obtained using these approximations are 1.42 eV, 1.59 eV, 2.03 eV and 2.32 eV respectively. The modified Becke-Johnson shows very close agreement with the experimental energy gap (2.35 eV). The bond lengths of Ba-S and Sn-S are calculated, which are in good agreement with the experimental values. Bonds between Ba and S atoms show ionic nature, while polar covalentbonds between Sn and S atoms are obtained. The optical properties are calculated and discussed in detail. Both calculated and experimental absorption coefficients are comparable to each other in the mid-IR region.
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
BE - Theoretical physics
OECD FORD branch
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Result continuities
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)
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Indian Journal o Physics
ISSN
0973-1458
e-ISSN
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Volume of the periodical
89
Issue of the periodical within the volume
5
Country of publishing house
IN - INDIA
Number of pages
7
Pages from-to
437-443
UT code for WoS article
000355596500003
EID of the result in the Scopus database
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