About: First principles study of the elastic properties in X2S (X = Li, Na, K and Rb) compounds under pressure effect

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About: First principles study of the elastic properties in X2S (X = Li, Na, K and Rb) compounds under pressure effect Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	We have performed first principles full-potential augmented plane wave plus local orbitals (FP-APW+lo) calculations within the local density approximation (LDA) and the generalized gradient approximation (GGA), with the aim to determine and predict the elastic constants and their pressure dependence for the alkali-metal sulfides Li2S, Na2S, K2S and Rb2S. The ground state properties are found to agree with the experimental and other theoretical results. The calculated elastic constants at zero pressure for Li2S and Na2S are compared with the available experimental data and other theoretical results. With regard to K2S and Rb2S, we are not aware of any experimental or theoretical data for the elastic constants and their pressure dependence, so that the data here represent the first determination of these quantities. The shear modulus, Young's modulus and the Poisson's ratio for these compounds are derived. The Debye temperature is also estimated from the average sound velocity. We have performed first principles full-potential augmented plane wave plus local orbitals (FP-APW+lo) calculations within the local density approximation (LDA) and the generalized gradient approximation (GGA), with the aim to determine and predict the elastic constants and their pressure dependence for the alkali-metal sulfides Li2S, Na2S, K2S and Rb2S. The ground state properties are found to agree with the experimental and other theoretical results. The calculated elastic constants at zero pressure for Li2S and Na2S are compared with the available experimental data and other theoretical results. With regard to K2S and Rb2S, we are not aware of any experimental or theoretical data for the elastic constants and their pressure dependence, so that the data here represent the first determination of these quantities. The shear modulus, Young's modulus and the Poisson's ratio for these compounds are derived. The Debye temperature is also estimated from the average sound velocity. (en)
Title	First principles study of the elastic properties in X2S (X = Li, Na, K and Rb) compounds under pressure effect First principles study of the elastic properties in X2S (X = Li, Na, K and Rb) compounds under pressure effect (en)
skos:prefLabel	First principles study of the elastic properties in X2S (X = Li, Na, K and Rb) compounds under pressure effect First principles study of the elastic properties in X2S (X = Li, Na, K and Rb) compounds under pressure effect (en)
skos:notation	RIV/67179843:_____/08:00343302!RIV11-AV0-67179843
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z60870520), Z(MSM6007665808)
http://linked.open...iv/cisloPeriodika	5-6
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	AL- JAARY, Ali Reshak
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	Centrum výzkumu globální změny AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	368098
http://linked.open...ai/riv/idVysledku	RIV/67179843:_____/08:00343302
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	ab initio calculation; pressure effect; structural properties; elastic properties (en)
http://linked.open.../riv/klicoveSlovo	elastic properties structural properties ab initio calculation pressure effect
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[A504B24D1C0F]
http://linked.open...i/riv/nazevZdroje	Solid State Communications
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	7 (xsd:int)
http://linked.open...UplatneniVysledku	2008
http://linked.open...v/svazekPeriodika	147
http://linked.open...iv/tvurceVysledku	Khenata, R. Bouhemadou, A. Rabah, M. Reshak, Ali H Khachai, H. Haddou, A. Soudini, B.
http://linked.open...ain/vavai/riv/wos	000258263200005
http://linked.open...n/vavai/riv/zamer	Spatial and functional dynamics of biological, ecological and socio-economic systems interacting with global climatic change Fyzikální biologie -nové přístupy v biologickém výzkumu
issn	0038-1098
number of pages	5 (xsd:int)

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