External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX (X=S, Se and Te)

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885112" target="_blank" >RIV/60076658:12520/13:43885112 - isvavai.cz</a>
Result on the web
<a href="http://www.sciencedirect.com/science/article/pii/S0921452613004365" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0921452613004365</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.physb.2013.07.014" target="_blank" >10.1016/j.physb.2013.07.014</a>

Result language
angličtina
Original language name
External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX (X=S, Se and Te)
Original language description
The full potential linearized augmented plane wave method within the framework of density functional theory is employed to investigate the structural, thermodynamic and elastic properties of the yttrium chalcogenides (YX: X=S, Se, and Te) in their low-pressure phase (Fm (3) over barm) and high-pressure phase (Pm (3) over barm). The exchange-correlation potential is treated with the generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE). Temperature dependence of the volume and both adiabatic and isothermal bulk moduli is predicted for a temperature range from 0 to 1200 K for the both phases of the herein considered materials. Furthermore, we have analyzed the thermodynamic properties such as the heat capacities, C-V and C-P, thermal expansion, alpha, and Debye temperature, Theta(D), under variable pressure and temperature. We have calculated the isothermal elastic constants C-ij(T) of the YX monochalcogenides in both NaCl-B1 and CsCl-B2 phases at zero pressure and a tem
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
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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