FP-APW plus lo study of the elastic, electronic and optical properties for the cubic antiperovskite ANSr(3) (A=As, Sb and Bi) under pressure effect
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F10%3A00012456" target="_blank" >RIV/60076658:12640/10:00012456 - 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
FP-APW plus lo study of the elastic, electronic and optical properties for the cubic antiperovskite ANSr(3) (A=As, Sb and Bi) under pressure effect
Original language description
Structural, electronic, elastic and optical properties of the cubic-antiperovskite-type ANSr(3). with A=As, Sb and Bi, are studied under pressure effect using the full-relativistic version of the full-potential augmented plane wave plus local orbitals method (FP-APW+lo). The exchange-correlation potential is treated by the generalized gradient approximation within the scheme of Perdew, Burke and Ernzerhof (GGA-PBE). Also we have used Engel and Vosko GGA formalism (GGA-EV) to improve the band gap results. The calculated bulk properties, including lattice constants, bulk moduli and their pressure derivatives are in reasonable agreement with the available data. The elastic constants C-ij and their pressure dependences are calculated using the total energy-strain technique. The shear modulus, Young's modulus, Poisson's ratio and Lame's coefficients are estimated in the framework of the Voigt-Reuss-Hill approximation for ideal polycrystalline ANSr(3) aggregates. The Debye temperature is est
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
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2010
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physica B - Condensed Matter
ISSN
0921-4526
e-ISSN
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Volume of the periodical
405
Issue of the periodical within the volume
7
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
000275700200043
EID of the result in the Scopus database
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