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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BH - Optika, masery a lasery

OECD FORD obor

—

Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physica B - Condensed Matter

ISSN

0921-4526

e-ISSN

—

Svazek periodika

428

Číslo periodika v rámci svazku

Neuveden

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

11

Strana od-do

78-88

Kód UT WoS článku

000324025300014

EID výsledku v databázi Scopus

—