Theoretical study of mechanical, electronic, chemical bonding and optical properties of Ti2SnC, Zr2SnC, Hf2SnC and Nb2SnC
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F09%3A00009997" target="_blank" >RIV/60076658:12640/09:00009997 - isvavai.cz</a>
Alternative codes found
RIV/67179843:_____/09:00342891
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 mechanical, electronic, chemical bonding and optical properties of Ti2SnC, Zr2SnC, Hf2SnC and Nb2SnC
Original language description
In this work, we investigate structural parameters, elastic stiffness, electronic, bonding and optical properties of four 211 MAX phases compounds, Ti2SnC, Zr2SnC, Hf2SnC and Nb2SnC. These systems exhibit nanolaminated structure where MC layers are interleaved with Sn. We employ first-principles calculations based on density functional theory (DFT) by means of two methods, the full-potential linearized augmented plane-wave and plane-wave pseudopotential. Geometrical optimization of the unit cell is found in good agreement with the available experimental data. Electronic and bonding properties are studied throughout the calculation of densities of states, Fermi surfaces and charge densities. Furthermore, the optical properties are investigated via the calculation of the dielectric tensor component in order to characterize the linear optical properties. The optical spectra are analyzed by means of the electronic structure, which provides theoretical understanding of the conduction mechan
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
47
Issue of the periodical within the volume
2
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
10
Pages from-to
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UT code for WoS article
000273115500026
EID of the result in the Scopus database
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