About: Prediction study of the structural, elastic and high pressure properties of Yttrium chalcogenide

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The full-potential linearized augmented plane-wave plus local orbitals method with the generalized gradient approximation for the exchange-correlation potential (FP-APW + lo-GGA) is used to predict the structural, elastic and high pressure properties of YX with X = S. Se and Te. Ground state properties such as lattice constant, bulk modulus and its pressure derivative are obtained. The pressures at which these compounds undergo structural phase transition from NaCl-type to CsCl-type phases are calculated. The elastic constants and their pressure dependence are calculated using the total energy variation with strain technique. The shear modulus. Young's modulus, Poisson's ratio and Lame's coefficients are estimated in framework of Voigt-Reuss-Hill approximation for polycrystalline YX aggregates. The Debye temperature is estimated from the average sound velocity. To our knowledge this is the first quantitative theoretical prediction of the elastic and high pressure properties for these co The full-potential linearized augmented plane-wave plus local orbitals method with the generalized gradient approximation for the exchange-correlation potential (FP-APW + lo-GGA) is used to predict the structural, elastic and high pressure properties of YX with X = S. Se and Te. Ground state properties such as lattice constant, bulk modulus and its pressure derivative are obtained. The pressures at which these compounds undergo structural phase transition from NaCl-type to CsCl-type phases are calculated. The elastic constants and their pressure dependence are calculated using the total energy variation with strain technique. The shear modulus. Young's modulus, Poisson's ratio and Lame's coefficients are estimated in framework of Voigt-Reuss-Hill approximation for polycrystalline YX aggregates. The Debye temperature is estimated from the average sound velocity. To our knowledge this is the first quantitative theoretical prediction of the elastic and high pressure properties for these co (en)
Title	Prediction study of the structural, elastic and high pressure properties of Yttrium chalcogenide Prediction study of the structural, elastic and high pressure properties of Yttrium chalcogenide (en)
skos:prefLabel	Prediction study of the structural, elastic and high pressure properties of Yttrium chalcogenide Prediction study of the structural, elastic and high pressure properties of Yttrium chalcogenide (en)
skos:notation	RIV/60076658:12640/10:00012455!RIV11-MSM-12640___
http://linked.open...avai/riv/aktivita	I
http://linked.open...avai/riv/aktivity	I
http://linked.open...iv/cisloPeriodika	2
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Reshak, Ali Hussain
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Jihočeská univerzita v Českých Budějovicích / Ústav fyzikální biologie
http://linked.open...dnocenehoVysledku	281080
http://linked.open...ai/riv/idVysledku	RIV/60076658:12640/10:00012455
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Yttrium chalcogenides; Ab initio calculation; FP-APW plus lo; Structural properties; Phase transition; Elastic constants (en)
http://linked.open.../riv/klicoveSlovo	Structural properties Phase transition Elastic constants Ab initio calculation Yttrium chalcogenides FP-APW plus lo
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[0F4B9734C06C]
http://linked.open...i/riv/nazevZdroje	Computational Materials Science
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	49
http://linked.open...iv/tvurceVysledku	Reshak, Ali Hussain Khenata, R. Amrani, B. Bouhemadou, A. Seddik, T. Semari, F.
http://linked.open...ain/vavai/riv/wos	000281025900025
issn	0927-0256
number of pages	6 (xsd:int)
http://localhost/t...ganizacniJednotka	12640

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