About: Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation

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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/S0304885313002904
Description	The band structure, density of states, electronic charge density, Fermi surface and optical properties of Sm2NiMnO6 compound have been investigated with the support of density functional theory (DFT). The atomic positions of Sm2NiMnO6 compound were optimized by minimizing the forces acting on the atoms, using the full potential linear augmented plane wave method. We employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA) to treat the exchange correlation potential by solving Kohn-Sham equations. The calculation shows that the compound is metallic with strong hybridization near the Fermi energy level (E-F). The calculated density of states at the E-F is about 21.60, 24.52 and 26.21 states/eV, and the bare linear low-temperature electronic specific heat coefficient (gamma) is found to be 3.74, 4.25 and 4.54 mJ/mol K-2 for EVGGA, GGA and LDA, respectively. The Fermi surface is composed of two sheets. The bonding features of the compounds are analyzed using the electronic charge density in the (011) crystallographic plane. The dispersion of the optical constants was calculated and discussed. The band structure, density of states, electronic charge density, Fermi surface and optical properties of Sm2NiMnO6 compound have been investigated with the support of density functional theory (DFT). The atomic positions of Sm2NiMnO6 compound were optimized by minimizing the forces acting on the atoms, using the full potential linear augmented plane wave method. We employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel-Vosko GGA (EVGGA) to treat the exchange correlation potential by solving Kohn-Sham equations. The calculation shows that the compound is metallic with strong hybridization near the Fermi energy level (E-F). The calculated density of states at the E-F is about 21.60, 24.52 and 26.21 states/eV, and the bare linear low-temperature electronic specific heat coefficient (gamma) is found to be 3.74, 4.25 and 4.54 mJ/mol K-2 for EVGGA, GGA and LDA, respectively. The Fermi surface is composed of two sheets. The bonding features of the compounds are analyzed using the electronic charge density in the (011) crystallographic plane. The dispersion of the optical constants was calculated and discussed. (en)
Title	Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation (en)
skos:prefLabel	Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation Electronic band structure and specific features of Sm2NiMnO6 compound: DFT calculation (en)
skos:notation	RIV/60076658:12520/13:43885135!RIV14-MSM-12520___
http://linked.open...avai/riv/aktivita	P S
http://linked.open...avai/riv/aktivity	P(ED2.1.00/01.0024), S
http://linked.open...iv/cisloPeriodika	Neuveden
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Reshak, Ali Hussain Azam, Sikander
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	72418
http://linked.open...ai/riv/idVysledku	RIV/60076658:12520/13:43885135
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Fermi surface and optical Properties: DFT; Electronic charge density; Electronic structure (en)
http://linked.open.../riv/klicoveSlovo	Electronic charge density Fermi surface and optical Properties: DFT Electronic structure
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[1249EBA60CF7]
http://linked.open...i/riv/nazevZdroje	Journal of Magnetism and Magnetic Materials
http://linked.open...in/vavai/riv/obor	BH
http://linked.open...ichTvurcuVysledku	2 (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	342
http://linked.open...iv/tvurceVysledku	Reshak, Ali Hussain Azam, Sikander
http://linked.open...ain/vavai/riv/wos	000320584200013
issn	0304-8853
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.jmmm.2013.04.060
http://localhost/t...ganizacniJednotka	12520

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