About: The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X=La, Ce, Eu, and Y=S, Se, and Te): An ab initio study

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The B1 (NaCl) and B2 (CsCl) structure of rare-earth monochalcogenides XY (X?=?La, Ce, Eu, and Y?=?S, Se, and Te) were investigated with the full-potential linearized-augmented plane wave (FP-LAPW) scheme in the frame of the generalized gradient approximation (GGA). The optimized lattice parameters, independent elastic constants (C11, C12, and C44) at zero and high pressure, bulk modulus B, and its pressure derivative and the shear modulus G were evaluated. Further, the numerical estimates of a set of elastic parameters [Young's modulus E, Poisson's ratio (?), Lame's coefficients (mu, ?)] of the polycrystalline XY (X?=?La, Ce, Eu, and Y?=?S, Se, and Te) compounds (in the framework of the VoigtReussHill approximation) were performed. The pressures at which these compounds undergo structural phase transition from B1 (NaCl) to B2 (CsCl) phases were calculated. For rare-earth monochalcogenides XY, the Debye temperature is also estimated from the average sound velocity. The B1 (NaCl) and B2 (CsCl) structure of rare-earth monochalcogenides XY (X?=?La, Ce, Eu, and Y?=?S, Se, and Te) were investigated with the full-potential linearized-augmented plane wave (FP-LAPW) scheme in the frame of the generalized gradient approximation (GGA). The optimized lattice parameters, independent elastic constants (C11, C12, and C44) at zero and high pressure, bulk modulus B, and its pressure derivative and the shear modulus G were evaluated. Further, the numerical estimates of a set of elastic parameters [Young's modulus E, Poisson's ratio (?), Lame's coefficients (mu, ?)] of the polycrystalline XY (X?=?La, Ce, Eu, and Y?=?S, Se, and Te) compounds (in the framework of the VoigtReussHill approximation) were performed. The pressures at which these compounds undergo structural phase transition from B1 (NaCl) to B2 (CsCl) phases were calculated. For rare-earth monochalcogenides XY, the Debye temperature is also estimated from the average sound velocity. (en)
Title	The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X=La, Ce, Eu, and Y=S, Se, and Te): An ab initio study The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X=La, Ce, Eu, and Y=S, Se, and Te): An ab initio study (en)
skos:prefLabel	The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X=La, Ce, Eu, and Y=S, Se, and Te): An ab initio study The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X=La, Ce, Eu, and Y=S, Se, and Te): An ab initio study (en)
skos:notation	RIV/60076658:12520/12:43884022!RIV13-MSM-12520___
http://linked.open...avai/predkladatel	Fakulta rybářství a ochrany vod
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED2.1.00/01.0024)
http://linked.open...iv/cisloPeriodika	1
http://linked.open...vai/riv/dodaniDat	2013
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 / Fakulta rybářství a ochrany vod
http://linked.open...dnocenehoVysledku	132962
http://linked.open...ai/riv/idVysledku	RIV/60076658:12520/12:43884022
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	structural properties; phase transition; FP-LAPW; elastic constants; density functional theory (en)
http://linked.open.../riv/klicoveSlovo	structural properties elastic constants phase transition FP-LAPW density functional theory
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[9AAA49F56670]
http://linked.open...i/riv/nazevZdroje	Physica Status Solidi B - Basic Research
http://linked.open...in/vavai/riv/obor	BH
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses
http://linked.open...UplatneniVysledku	2012
http://linked.open...v/svazekPeriodika	249
http://linked.open...iv/tvurceVysledku	Reshak, Ali Hussain Baaziz, H. Charifi, Z. Saeed, Y. Soltani, F.
http://linked.open...ain/vavai/riv/wos	000300694800003
issn	0370-1972
number of pages	11 (xsd:int)
http://bibframe.org/vocab/doi	10.1002/pssb.201147216
http://localhost/t...ganizacniJednotka	12520
is http://linked.open...avai/riv/vysledek of	The effect of chalcogen atom on the structural, elastic, and high-pressure properties of XY compounds (X=La, Ce, Eu, and Y=S, Se, and Te): An ab initio study

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