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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BO - Biofyzika

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F01.0024" target="_blank" >ED2.1.00/01.0024: Jihočeské výzkumné centrum akvakultury a biodiverzity hydrocenóz</a><br>

Návaznosti

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

Rok uplatnění

2011

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry B

ISSN

1520-6106

e-ISSN

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Svazek periodika

115

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

2836-2841

Kód UT WoS článku

000288644700018

EID výsledku v databázi Scopus

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