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| 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 temperature range 0-1200 K. The results show that rare earth yttrium monochalcogenides are mechanically stable at high temperature. The elastic anisotropy of all studied materials in the two phases has been studied using three different methods.
- 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 temperature range 0-1200 K. The results show that rare earth yttrium monochalcogenides are mechanically stable at high temperature. The elastic anisotropy of all studied materials in the two phases has been studied using three different methods. (en)
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| Title
| - External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX (X=S, Se and Te)
- External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX (X=S, Se and Te) (en)
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| skos:prefLabel
| - External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX (X=S, Se and Te)
- External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX (X=S, Se and Te) (en)
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| skos:notation
| - RIV/60076658:12520/13:43885112!RIV14-MSM-12520___
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| http://linked.open...avai/predkladatel
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| http://linked.open...avai/riv/aktivita
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| http://linked.open...avai/riv/aktivity
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| http://linked.open...iv/cisloPeriodika
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| http://linked.open...vai/riv/dodaniDat
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| http://linked.open...aciTvurceVysledku
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| http://linked.open.../riv/druhVysledku
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| http://linked.open...iv/duvernostUdaju
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| http://linked.open...titaPredkladatele
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| http://linked.open...dnocenehoVysledku
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| http://linked.open...ai/riv/idVysledku
| - RIV/60076658:12520/13:43885112
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| http://linked.open...riv/jazykVysledku
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| http://linked.open.../riv/klicovaSlova
| - Thermodynamic properties; Elastic constants; Structural properties; GGA; FP-LAPW; Yttrium monochalcogenides (en)
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| http://linked.open.../riv/klicoveSlovo
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| http://linked.open...odStatuVydavatele
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| http://linked.open...ontrolniKodProRIV
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| http://linked.open...i/riv/nazevZdroje
| - Physica B - Condensed Matter
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| http://linked.open...in/vavai/riv/obor
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| http://linked.open...ichTvurcuVysledku
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| http://linked.open...cetTvurcuVysledku
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| http://linked.open...vavai/riv/projekt
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| http://linked.open...UplatneniVysledku
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| http://linked.open...v/svazekPeriodika
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| http://linked.open...iv/tvurceVysledku
| - Al-Douri, Y.
- Reshak, Ali Hussain
- Khenata, R.
- Bouhemadou, A.
- Bin-Omran, S.
- Guechi, N.
- Sayede, A.
- Seddik, T.
- Varshney, D.
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| http://linked.open...ain/vavai/riv/wos
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| issn
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| number of pages
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| http://bibframe.org/vocab/doi
| - 10.1016/j.physb.2013.07.014
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| http://localhost/t...ganizacniJednotka
| |
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