Theoretical investigations of NiTiSn and CoVSn compounds

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F12%3A43883652" target="_blank" >RIV/60076658:12520/12:43883652 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.jpcs.2012.03.014" target="_blank" >http://dx.doi.org/10.1016/j.jpcs.2012.03.014</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jpcs.2012.03.014" target="_blank" >10.1016/j.jpcs.2012.03.014</a>

Result language
angličtina
Original language name
Theoretical investigations of NiTiSn and CoVSn compounds
Original language description
The structural, elastic and electronic properties of NiTiSn and CoVSn half-Heusler compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The computed equilibrium lattice constants are in excellent agreement with the available experimental and theoretical data. The elastic constants C-ij are calculated using the total energy variation with strain technique. The polycrystalline elastic moduli (namely: the shear modulus, Young's modulus, Poisson's ratio, Lame'scoefficients, sound velocities and the Debye temperature) were derived from the obtained single-crystal elastic constants. The ductility mechanism for the studied compounds is discussed via the elastic constants C-ij and their related parameters. The electronic band structure calculations show that the conduction band minimum (CBM) is located at the X point for both compounds, whereas the valence band maximum (VBM) is located at the Gamma point for NiTiSn and at the L point for CoVSn, r
Czech name
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Czech description
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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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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)

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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