About: Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl6

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About: Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl6 Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
rdfs:seeAlso	http://www.sciencedirect.com/science/article/pii/S0921452613005280
Description	Through the assist of the full potential linear augmented plane wave (FPLAPW) method, the calculations of the electronic band structure, density of states, charge density, Fermi energy and regularity dependent dielectric functions of Cs2KTbCl6 and Cs2KEuCl6 are reported. This study shows that the nature of both these compounds is metallic. The generalized gradient approximations (GGA) exchange correlation potential was applied. The densities of states around Fermi level are frequently subjugated by Eu/Tb-f and DOS below Fermi level are subjugated by Eu/Tb-s/d, Cs-s, CL-s and K-s/p. The value of the DOS at Fermi level N(E-F) is 17.02 and 4.86 (states per unit cell per eV) for Cs2KEuCl6 and Cs2KTbCl6. The bare electronic specific heat coefficient, is found to be 2.95 and 0.84 mJ/mol K-2 for Cs2KEuCl6 and Cs2KTbCl6, respectively. Three bands crossing the Fermi level along the Gamma - A direction of Brillion zone of Cs2KTbCl6 compound and one band crossing along the Gamma - A direction of Brillion zone of Cs2KEuCl6 compounds, to form the Fermi surface. There exists a strong hybridization between Th/Eu-K-p and Cl-s K-s and at -5.0 and -4.0 eV. (C) 2013 Elsevier B.V. All rights reserved Through the assist of the full potential linear augmented plane wave (FPLAPW) method, the calculations of the electronic band structure, density of states, charge density, Fermi energy and regularity dependent dielectric functions of Cs2KTbCl6 and Cs2KEuCl6 are reported. This study shows that the nature of both these compounds is metallic. The generalized gradient approximations (GGA) exchange correlation potential was applied. The densities of states around Fermi level are frequently subjugated by Eu/Tb-f and DOS below Fermi level are subjugated by Eu/Tb-s/d, Cs-s, CL-s and K-s/p. The value of the DOS at Fermi level N(E-F) is 17.02 and 4.86 (states per unit cell per eV) for Cs2KEuCl6 and Cs2KTbCl6. The bare electronic specific heat coefficient, is found to be 2.95 and 0.84 mJ/mol K-2 for Cs2KEuCl6 and Cs2KTbCl6, respectively. Three bands crossing the Fermi level along the Gamma - A direction of Brillion zone of Cs2KTbCl6 compound and one band crossing along the Gamma - A direction of Brillion zone of Cs2KEuCl6 compounds, to form the Fermi surface. There exists a strong hybridization between Th/Eu-K-p and Cl-s K-s and at -5.0 and -4.0 eV. (C) 2013 Elsevier B.V. All rights reserved (en)
Title	Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl6 Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl6 (en)
skos:prefLabel	Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl6 Study of electronic structure, charge density, Fermi energy and optical properties of Cs2KTbCl6 and Cs2KEuCl6 (en)
skos:notation	RIV/60076658:12520/13:43885173!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	108691
http://linked.open...ai/riv/idVysledku	RIV/60076658:12520/13:43885173
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	DFT; GGA; Europium compounds; Terbium compound (en)
http://linked.open.../riv/klicoveSlovo	Europium compounds Terbium compound GGA DFT
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[E1783A78A374]
http://linked.open...i/riv/nazevZdroje	Physica B - Condensed Matter
http://linked.open...in/vavai/riv/obor	BO
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	431
http://linked.open...iv/tvurceVysledku	Reshak, Ali Hussain Azam, Sikander
http://linked.open...ain/vavai/riv/wos	000325939500020
issn	0921-4526
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.physb.2013.08.048
http://localhost/t...ganizacniJednotka	12520

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