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First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material

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Main Authors: Ali Hussain, Reshak, Prof. Dr., Mikhail Y., Shalaginov, Yasir, Saeed, Kityk, I. V., Auluck, S.
Format: Article
Language:English
Published: American Chemical Society 2011
Subjects:
Absorption coefficients
Band gaps
Electronic band structure
Electronic charge density
Perovskite-types KMgH3
Online Access:http://dspace.unimap.edu.my/xmlui/handle/123456789/14880
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spelling my.unimap-148802011-10-24T04:21:40Z First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material Ali Hussain, Reshak, Prof. Dr. Mikhail Y., Shalaginov Yasir, Saeed Kityk, I. V. Auluck, S. Absorption coefficients Band gaps Electronic band structure Electronic charge density Perovskite-types KMgH3 Link to publisher's homepage at http://www.acs.org/ We report a first-principles study of structural and phase stability in three different structures of perovskite-types KMgH3 according to H position. While electronic and optical properties were measured only for stable perovskite-type KMgH3, 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 and p-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 conductivities, and loss functions of stable KMgH3 were calculated for photon energies up to 40 eV. 2011-10-24T04:21:40Z 2011-10-24T04:21:40Z 2011-03-31 Article Journal of Physical Chemistry B, vol. 115(12), 2011, pages 2836-2841 1520-6106 http://web.ics.purdue.edu/~mshalagi/jp111382h.pdf http://hdl.handle.net/123456789/14880 en American Chemical Society
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 Absorption coefficients
Band gaps
Electronic band structure
Electronic charge density
Perovskite-types KMgH3
spellingShingle Absorption coefficients
Band gaps
Electronic band structure
Electronic charge density
Perovskite-types KMgH3
Ali Hussain, Reshak, Prof. Dr.
Mikhail Y., Shalaginov
Yasir, Saeed
Kityk, I. V.
Auluck, S.
First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material
description Link to publisher's homepage at http://www.acs.org/
format Article
author Ali Hussain, Reshak, Prof. Dr.
Mikhail Y., Shalaginov
Yasir, Saeed
Kityk, I. V.
Auluck, S.
author_facet Ali Hussain, Reshak, Prof. Dr.
Mikhail Y., Shalaginov
Yasir, Saeed
Kityk, I. V.
Auluck, S.
author_sort Ali Hussain, Reshak, Prof. Dr.
title First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material
title_short First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material
title_full First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material
title_fullStr First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material
title_full_unstemmed First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material
title_sort first-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type kmgh3 crystals: novel hydrogen storage material
publisher American Chemical Society
publishDate 2011
url http://dspace.unimap.edu.my/xmlui/handle/123456789/14880
_version_ 1643790860726304768
score 13.222552

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