About: First-Principles Calculations of Structural, Elastic, Electronic, and Optical Properties of Perovskite-type KMgH(3) Crystals: Novel Hydrogen Storage Material

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	We report a first-principles study of structural and phase stability in three different structures of perovskite-types KMgH(3) according to H position. While electronic and optical properties were measured only for stable perovskite-type KMgH(3), our calculated structural parameters are found in good agreement with experiment and other theoretical results. We also study the electronic charge density space distribution contours in the (200), (101), and (100) crystallographic planes, which gives better insight picture of chemical bonding between K-H, K-Mg-H, and Mg-H. Moreover, we have calculated the electronic band structure dispersion, total, and partial density of electron states to study the band gap origin and the contribution of s-band of H, s and p-band of Mg in the valence band, and d-band of K in the conduction band. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients, optical conductivities, and loss functions of stable KMgH(3) were calculated for photon energies up to 40 eV. We report a first-principles study of structural and phase stability in three different structures of perovskite-types KMgH(3) according to H position. While electronic and optical properties were measured only for stable perovskite-type KMgH(3), our calculated structural parameters are found in good agreement with experiment and other theoretical results. We also study the electronic charge density space distribution contours in the (200), (101), and (100) crystallographic planes, which gives better insight picture of chemical bonding between K-H, K-Mg-H, and Mg-H. Moreover, we have calculated the electronic band structure dispersion, total, and partial density of electron states to study the band gap origin and the contribution of s-band of H, s and p-band of Mg in the valence band, and d-band of K in the conduction band. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients, optical conductivities, and loss functions of stable KMgH(3) were calculated for photon energies up to 40 eV. (en)
Title	First-Principles Calculations of Structural, Elastic, Electronic, and Optical Properties of Perovskite-type KMgH(3) Crystals: Novel Hydrogen Storage Material First-Principles Calculations of Structural, Elastic, Electronic, and Optical Properties of Perovskite-type KMgH(3) Crystals: Novel Hydrogen Storage Material (en)
skos:prefLabel	First-Principles Calculations of Structural, Elastic, Electronic, and Optical Properties of Perovskite-type KMgH(3) Crystals: Novel Hydrogen Storage Material First-Principles Calculations of Structural, Elastic, Electronic, and Optical Properties of Perovskite-type KMgH(3) Crystals: Novel Hydrogen Storage Material (en)
skos:notation	RIV/60076658:12640/11:43882661!RIV12-MSM-12640___
http://linked.open...avai/riv/aktivita	P S Z
http://linked.open...avai/riv/aktivity	P(ED2.1.00/01.0024), S, Z(MSM6007665808)
http://linked.open...iv/cisloPeriodika	12
http://linked.open...vai/riv/dodaniDat	2012
http://linked.open...aciTvurceVysledku	Reshak, Ali Hussain Saeed, Yasir
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 / Ústav fyzikální biologie
http://linked.open...dnocenehoVysledku	199869
http://linked.open...ai/riv/idVysledku	RIV/60076658:12640/11:43882661
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	RB; CS; CALCIUM; PRESSURE; CONSTANTS; HYDRIDES (en)
http://linked.open.../riv/klicoveSlovo	CALCIUM CONSTANTS CS HYDRIDES PRESSURE RB
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[3283DB0154E8]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry B
http://linked.open...in/vavai/riv/obor	BO
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses
http://linked.open...UplatneniVysledku	2011
http://linked.open...v/svazekPeriodika	115
http://linked.open...iv/tvurceVysledku	Reshak, Ali Hussain Auluck, S. Kityk, IV Saeed, Yasir Shalaginov, Mikhail Y.
http://linked.open...ain/vavai/riv/wos	000288644700018
http://linked.open...n/vavai/riv/zamer	Fyzikální biologie -nové přístupy v biologickém výzkumu
issn	1520-6106
number of pages	6 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jp111382h
http://localhost/t...ganizacniJednotka	12640

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