Elastic, electronic and optical properties of cubic antiperovskites SbNCa3 and BiNCa3
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F09%3A00010008" target="_blank" >RIV/60076658:12640/09:00010008 - isvavai.cz</a>
Alternative codes found
RIV/67179843:_____/09:00342927
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Elastic, electronic and optical properties of cubic antiperovskites SbNCa3 and BiNCa3
Original language description
The structural, elastic, electronic and optical properties of ANCa(3) (A = Sb and Bi) compounds with the cubic antiperovskite structure have been investigated using a full relativistic version of the full-potential augmented plane-wave plus local orbitals method based on the density functional theory, in conjunction with both the local density approximation and the generalized gradient approximation (GGA). For reliable description of energy band gap values, another form of GGA developed by Engel and Vosko (GGA-EV) has been applied. The calculated structural properties, namely equilibrium lattice constant, bulk modulus and its first-order pressure derivative, are in good agreement with the available theoretical and experimental results. We have determined the full set of first-order elastic constants, shear modulus, Young's modulus, Poisson's ratio and Debye temperature of these compounds. Band structures reveal that these compounds are direct energy band gap semiconductors. The analysi
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
BO - Biophysics
OECD FORD branch
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Result continuities
Project
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Continuities
V - Vyzkumna aktivita podporovana z jinych verejnych zdroju
Others
Publication year
2009
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Computational Materials Science
ISSN
0927-0256
e-ISSN
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Volume of the periodical
46
Issue of the periodical within the volume
4
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
7
Pages from-to
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UT code for WoS article
000271024000036
EID of the result in the Scopus database
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