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Electronic properties of orthorhombic LiGaS2 and LiGaSe 2

Link to publisher's homepage at http://www.springerlink.com/content/mqq44r6183562kn2/

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Main Authors: Reshak, Ali H., Auluck, S., Kityk, I. V., Yarub K.A, Al-Douri, Khenata, R., Bouhemadou, A.
Format: Working Paper
Language:English
Published: Springer Berlin/Heidelberg 2009
Subjects:
Crystallography
Tellurium compounds
Crystals
Sulfur
Lithium
Online Access:http://dspace.unimap.edu.my/xmlui/handle/123456789/6457
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spelling my.unimap-64572009-07-16T07:58:53Z Electronic properties of orthorhombic LiGaS2 and LiGaSe 2 Reshak, Ali H. Auluck, S. Kityk, I. V. Yarub K.A, Al-Douri Khenata, R. Bouhemadou, A. Crystallography Tellurium compounds Crystals Sulfur Lithium Link to publisher's homepage at http://www.springerlink.com/content/mqq44r6183562kn2/ We report theoretical calculations of the band structure and density of states for orthorhombic LiGaS2 (LGS) and LiGaSe2 (LGSe). These calculations are based on the full potential linear augmented plane wave (FP-LAPW) method within a framework of density functional theory. Our calculations show that these crystals have similar band structures. The valence band maximum (VBM) and the conduction band minimum (CBM) are located at Γ, resulting in a direct energy band gap. The VBM is dominated by S/Se-p and Li-p states, while the CBM is dominated by Ga-s, S/Se-p and small contributions of Li-p and Ga-p. From the partial density of states we find that Li-p hybridizes with Li-s below the Fermi energy (E F), while Li-s/p hybridizes with Ga-p below and above E F. Also, we note that S/Se-p hybridizes with Ga-s below and above E F. 2009-07-16T07:58:52Z 2009-07-16T07:58:52Z 2009 Working Paper Applied Physics A : Materials Science and Processing, vol.94 (2), February 2009, pages 315-320. 0947-8396 (Print) 1432-0630 (Online) http://www.springerlink.com/content/mqq44r6183562kn2/ http://hdl.handle.net/123456789/6457 en Springer Berlin/Heidelberg
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 Crystallography
Tellurium compounds
Crystals
Sulfur
Lithium
spellingShingle Crystallography
Tellurium compounds
Crystals
Sulfur
Lithium
Reshak, Ali H.
Auluck, S.
Kityk, I. V.
Yarub K.A, Al-Douri
Khenata, R.
Bouhemadou, A.
Electronic properties of orthorhombic LiGaS2 and LiGaSe 2
description Link to publisher's homepage at http://www.springerlink.com/content/mqq44r6183562kn2/
format Working Paper
author Reshak, Ali H.
Auluck, S.
Kityk, I. V.
Yarub K.A, Al-Douri
Khenata, R.
Bouhemadou, A.
author_facet Reshak, Ali H.
Auluck, S.
Kityk, I. V.
Yarub K.A, Al-Douri
Khenata, R.
Bouhemadou, A.
author_sort Reshak, Ali H.
title Electronic properties of orthorhombic LiGaS2 and LiGaSe 2
title_short Electronic properties of orthorhombic LiGaS2 and LiGaSe 2
title_full Electronic properties of orthorhombic LiGaS2 and LiGaSe 2
title_fullStr Electronic properties of orthorhombic LiGaS2 and LiGaSe 2
title_full_unstemmed Electronic properties of orthorhombic LiGaS2 and LiGaSe 2
title_sort electronic properties of orthorhombic ligas2 and ligase 2
publisher Springer Berlin/Heidelberg
publishDate 2009
url http://dspace.unimap.edu.my/xmlui/handle/123456789/6457
_version_ 1643788531743588352
score 13.214268

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