About: Theoretical investigations of NiTiSn and CoVSn compounds

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The structural, elastic and electronic properties of NiTiSn and CoVSn half-Heusler compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The computed equilibrium lattice constants are in excellent agreement with the available experimental and theoretical data. The elastic constants C-ij are calculated using the total energy variation with strain technique. The polycrystalline elastic moduli (namely: the shear modulus, Young's modulus, Poisson's ratio, Lame's coefficients, sound velocities and the Debye temperature) were derived from the obtained single-crystal elastic constants. The ductility mechanism for the studied compounds is discussed via the elastic constants C-ij and their related parameters. The electronic band structure calculations show that the conduction band minimum (CBM) is located at the X point for both compounds, whereas the valence band maximum (VBM) is located at the Gamma point for NiTiSn and at the L point for CoVSn, resulting in indirect energy band gaps of 0.46 and 0.75 eV for NiTiSn and CoVSn, respectively. The pressure and volume dependences of the energy band gaps have been calculated. The structural, elastic and electronic properties of NiTiSn and CoVSn half-Heusler compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The computed equilibrium lattice constants are in excellent agreement with the available experimental and theoretical data. The elastic constants C-ij are calculated using the total energy variation with strain technique. The polycrystalline elastic moduli (namely: the shear modulus, Young's modulus, Poisson's ratio, Lame's coefficients, sound velocities and the Debye temperature) were derived from the obtained single-crystal elastic constants. The ductility mechanism for the studied compounds is discussed via the elastic constants C-ij and their related parameters. The electronic band structure calculations show that the conduction band minimum (CBM) is located at the X point for both compounds, whereas the valence band maximum (VBM) is located at the Gamma point for NiTiSn and at the L point for CoVSn, resulting in indirect energy band gaps of 0.46 and 0.75 eV for NiTiSn and CoVSn, respectively. The pressure and volume dependences of the energy band gaps have been calculated. (en)
Title	Theoretical investigations of NiTiSn and CoVSn compounds Theoretical investigations of NiTiSn and CoVSn compounds (en)
skos:prefLabel	Theoretical investigations of NiTiSn and CoVSn compounds Theoretical investigations of NiTiSn and CoVSn compounds (en)
skos:notation	RIV/60076658:12520/12:43883652!RIV13-MSM-12520___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED2.1.00/01.0024)
http://linked.open...iv/cisloPeriodika	8
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	174200
http://linked.open...ai/riv/idVysledku	RIV/60076658:12520/12:43883652
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Electronic structure; Ab initio calculations; SB; NI; ZR; Z=SN; ENERGIES; PHASES; PRESSURE; FINITE STRAIN; SEMI-HEUSLER COMPOUNDS (en)
http://linked.open.../riv/klicoveSlovo	FINITE STRAIN NI SB SEMI-HEUSLER COMPOUNDS Z=SN ZR PRESSURE Electronic structure ENERGIES PHASES Ab initio calculations
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[74BB1A5E3729]
http://linked.open...i/riv/nazevZdroje	JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
http://linked.open...in/vavai/riv/obor	BH
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	8 (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	73
http://linked.open...iv/tvurceVysledku	Reshak, Ali Hussain Khenata, R. Ahmed, R. Rabah, M. Rached, D. Bin Omran, S. Merabet, M. Hichour, M.
http://linked.open...ain/vavai/riv/wos	000304632100001
issn	0022-3697
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.jpcs.2012.03.014
http://localhost/t...ganizacniJednotka	12520

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