Electronic properties of orthorhombic LiGaS2 and LiGaSe 2
Link to publisher's homepage at http://www.springerlink.com/content/mqq44r6183562kn2/
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Springer Berlin/Heidelberg
2009
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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 |
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Universiti Malaysia Perlis |
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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 |
13.222552 |