About: Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize)

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About: Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize) Goto Sponge NotDistinct Permalink

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Attributes	Values
rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://www.sciencedirect.com/science/article/pii/S0925838812022475
Description	A new package for calculating lattice constants and equation of state for hexagonal and tetragonal structure is released. We call it as 2D-optimize. The new package is compatible with the highly accurate all-electron full-potential (linearized) augmented plane-wave plus local orbital [FP-(L) APW+lo] method implemented in WIEN2k code. This package is available with WIEN2k code. We have performed a convenient volume and c/a structure optimization by using 2D-optimize package. First, we find the best value of c/a and therefore the energy for each volume, and then for those volumes and energies the equation of state (EOS) will obtained, and after that the value of c/a calculates within optimal volume. We have done 1D and 2D search of EOS for MnAs and Mg within PBE functional and compared the results with experimental data, the results of 2D search for EOS are better than 1D search of EOS. The cell parameters and the bulk modulus of 20 hexagonal structure compounds were calculated using the new package and compared with the experimental data. A new package for calculating lattice constants and equation of state for hexagonal and tetragonal structure is released. We call it as 2D-optimize. The new package is compatible with the highly accurate all-electron full-potential (linearized) augmented plane-wave plus local orbital [FP-(L) APW+lo] method implemented in WIEN2k code. This package is available with WIEN2k code. We have performed a convenient volume and c/a structure optimization by using 2D-optimize package. First, we find the best value of c/a and therefore the energy for each volume, and then for those volumes and energies the equation of state (EOS) will obtained, and after that the value of c/a calculates within optimal volume. We have done 1D and 2D search of EOS for MnAs and Mg within PBE functional and compared the results with experimental data, the results of 2D search for EOS are better than 1D search of EOS. The cell parameters and the bulk modulus of 20 hexagonal structure compounds were calculated using the new package and compared with the experimental data. (en)
Title	Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize) Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize) (en)
skos:prefLabel	Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize) Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize) (en)
skos:notation	RIV/60076658:12520/13:43885170!RIV14-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	Neuveden
http://linked.open...vai/riv/dodaniDat	2014
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	64124
http://linked.open...ai/riv/idVysledku	RIV/60076658:12520/13:43885170
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Equation of state: lattice constants; Density functional theory; New package; 2D-optimize (en)
http://linked.open.../riv/klicoveSlovo	2D-optimize Equation of state: lattice constants New package Density functional theory
http://linked.open...odStatuVydavatele	CH - Švýcarská konfederace
http://linked.open...ontrolniKodProRIV	[0197D8C2C34B]
http://linked.open...i/riv/nazevZdroje	Journal of Alloys and Compounds
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	555
http://linked.open...iv/tvurceVysledku	Reshak, Ali Hussain Jamal, Morteza
http://linked.open...ain/vavai/riv/wos	000314909700060
issn	0925-8388
number of pages	5 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.jallcom.2012.12.028
http://localhost/t...ganizacniJednotka	12520

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