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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
MgH2 and LiH metal hydrides crystals as novel hydrogen storage material: Electronic structure and optical properties
Original language description
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
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BH - Optics, masers and lasers
OECD FORD branch
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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)

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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