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

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Main Author: Ali Hussain, Reshak, Prof. Dr.
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: Elsevier Ltd. 2014
Subjects:
Density functional theory
Hydrogen storage materials
LiH
MgH2
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/35393
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spelling my.unimap-353932014-06-11T11:08:25Z MgH2 and LiH metal hydrides crystals as novel hydrogen storage material: Electronic structure and optical properties energy Ali Hussain, Reshak, Prof. Dr. maalidph@yahoo.co.uk Density functional theory Hydrogen storage materials LiH MgH2 Link to publisher's homepage at http://www.elsevier.com/ 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 Λ and Γ points of the BZ, whereas LiH 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, respectively. From the partial density of states and the electronic charge density in (0 0 1) and (1 0 1) crystallographic planes we conclude that there exists strong ionic bonds. The bond lengths were calculated and compared with the available experimental and theoretical results, our results show better agreement with the experimental values than the other theoretical results. The frequency dependent dielectric function's dispersions were calculated and analyzed so as to obtain further insight into the electronic structure. The calculated dielectric function's dispersions confirm the semiconducting nature of MgH2 and LiH compounds. 2014-06-11T11:08:25Z 2014-06-11T11:08:25Z 2013-09 Article International Journal of Hydrogen Energy, vol. 38(27), 2013, pages 11946-11954 0360-3199 http://www.sciencedirect.com/science/article/pii/S0360319913016480 http://dspace.unimap.edu.my:80/dspace/handle/123456789/35393 10.1016/j.ijhydene.2013.06.118 en Elsevier Ltd.
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic Density functional theory
Hydrogen storage materials
LiH
MgH2
spellingShingle Density functional theory
Hydrogen storage materials
LiH
MgH2
Ali Hussain, Reshak, Prof. Dr.
MgH2 and LiH metal hydrides crystals as novel hydrogen storage material: Electronic structure and optical properties energy
description Link to publisher's homepage at http://www.elsevier.com/
author2 maalidph@yahoo.co.uk
author_facet maalidph@yahoo.co.uk
Ali Hussain, Reshak, Prof. Dr.
format Article
author Ali Hussain, Reshak, Prof. Dr.
author_sort Ali Hussain, Reshak, Prof. Dr.
title MgH2 and LiH metal hydrides crystals as novel hydrogen storage material: Electronic structure and optical properties energy
title_short MgH2 and LiH metal hydrides crystals as novel hydrogen storage material: Electronic structure and optical properties energy
title_full MgH2 and LiH metal hydrides crystals as novel hydrogen storage material: Electronic structure and optical properties energy
title_fullStr MgH2 and LiH metal hydrides crystals as novel hydrogen storage material: Electronic structure and optical properties energy
title_full_unstemmed MgH2 and LiH metal hydrides crystals as novel hydrogen storage material: Electronic structure and optical properties energy
title_sort mgh2 and lih metal hydrides crystals as novel hydrogen storage material: electronic structure and optical properties energy
publisher Elsevier Ltd.
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/35393
_version_ 1643797781519794176
score 13.226497

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