First-Principles Calculations of Structural, Elastic, Electronic, and Optical Properties of Perovskite-type KMgH(3) Crystals: Novel Hydrogen Storage Material
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12640%2F11%3A43882661" target="_blank" >RIV/60076658:12640/11:43882661 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp111382h" target="_blank" >http://dx.doi.org/10.1021/jp111382h</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp111382h" target="_blank" >10.1021/jp111382h</a>
Alternative languages
Result language
angličtina
Original language name
First-Principles Calculations of Structural, Elastic, Electronic, and Optical Properties of Perovskite-type KMgH(3) Crystals: Novel Hydrogen Storage Material
Original language 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 andp-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 condu
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BO - Biophysics
OECD FORD branch
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Result continuities
Project
<a href="/en/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: South Bohemian Research Center of Aquaculture and Biodiversity of Hydrocenoses</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Chemistry B
ISSN
1520-6106
e-ISSN
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Volume of the periodical
115
Issue of the periodical within the volume
12
Country of publishing house
US - UNITED STATES
Number of pages
6
Pages from-to
2836-2841
UT code for WoS article
000288644700018
EID of the result in the Scopus database
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