MgH2 and LiH metal hydrides crystals as novel hydrogen storage material: Electronic structure and optical properties

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12520%2F13%3A43885115" target="_blank" >RIV/60076658:12520/13:43885115 - isvavai.cz</a>

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S0360319913016480" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0360319913016480</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.ijhydene.2013.06.118" target="_blank" >10.1016/j.ijhydene.2013.06.118</a>

Jazyk výsledku

angličtina

Název v původním jazyce

MgH2 and LiH metal hydrides crystals as novel hydrogen storage material: Electronic structure and optical properties

Popis výsledku v původním jazyce

We have performed a comprehensive theoretical investigation of the electronic band structure, density of states, electronic charge density and optical properties of the novel hydrogen storage material MgH2 and LiH compounds. The all electron full potential linear augmented plane wave method was employed. The local density approximation (LDA), the generalized gradient approximation (GGA) and the Engle Vosko generalize gradient approximation (EVGGA) were used to treat the exchange-correlation potential. The calculations show that the MgH2 compound is indirect gap semiconductor as the conduction band minimum (CBM) situated at R point of the Brillouin zone (BZ), while the valence band maximum (VBM) located between Lambda and Gamma points of the BZ, whereasLiH is a direct gap material as the CBM and the VBM located at X point of BZ. The values of the calculated energy band gap of MgH2 (LiH) compounds are 3.372 (2.769), 3.735 (3.067) and 5.104 (4.488) eV for LDA, GGA, and EVGGA, respectivel

Název v anglickém jazyce

MgH2 and LiH metal hydrides crystals as novel hydrogen storage material: Electronic structure and optical properties

Popis výsledku anglicky

We have performed a comprehensive theoretical investigation of the electronic band structure, density of states, electronic charge density and optical properties of the novel hydrogen storage material MgH2 and LiH compounds. The all electron full potential linear augmented plane wave method was employed. The local density approximation (LDA), the generalized gradient approximation (GGA) and the Engle Vosko generalize gradient approximation (EVGGA) were used to treat the exchange-correlation potential. The calculations show that the MgH2 compound is indirect gap semiconductor as the conduction band minimum (CBM) situated at R point of the Brillouin zone (BZ), while the valence band maximum (VBM) located between Lambda and Gamma points of the BZ, whereasLiH is a direct gap material as the CBM and the VBM located at X point of BZ. The values of the calculated energy band gap of MgH2 (LiH) compounds are 3.372 (2.769), 3.735 (3.067) and 5.104 (4.488) eV for LDA, GGA, and EVGGA, respectivel

Druh

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

CEP obor

BH - Optika, masery a lasery

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)

Rok uplatnění

2013

Kód důvěrnosti údajů

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

Název periodika

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

ISSN

0360-3199

e-ISSN

—

Svazek periodika

38

Číslo periodika v rámci svazku

27

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

11946-11954

Kód UT WoS článku

000324563200031

EID výsledku v databázi Scopus

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