X-ray photoelectron spectrum, X-ray diffraction data, and electronic structure of chalcogenide quaternary sulfide Ag2In 2GeS6: Experiment and theory

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Main Authors: Ali Hussain, Reshak, Prof. Dr., Kityk, Iwan V., Parasyuk, Oleg V., Fedorchuk, Anatolii O., Zeyad A., Alahmed, Nasser Saleh, Alzayed, Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr., Auluck, Sushil, Dr.
Other Authors: maalidph@yahoo.co.uk
Format: Article
Language:English
Published: Springer Science+Business Media, LLC 2014
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Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/31213
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Institution: Universiti Malaysia Perlis
Language: English
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spelling my.unimap-312132014-01-15T02:48:17Z X-ray photoelectron spectrum, X-ray diffraction data, and electronic structure of chalcogenide quaternary sulfide Ag2In 2GeS6: Experiment and theory Ali Hussain, Reshak, Prof. Dr. Kityk, Iwan V. Parasyuk, Oleg V. Fedorchuk, Anatolii O. Zeyad A., Alahmed Nasser Saleh, Alzayed Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. Auluck, Sushil, Dr. maalidph@yahoo.co.uk iwank74@gmail.com kamarudin@unimap.edu.my sauluck@iitk.ac.in X-ray photoelectron spectrum X-ray diffraction Ag2In2GeS6 Link to publisher's homepage at http://link.springer.com/ We report measurements of the X-ray diffraction and X-ray photoelectron spectrum on single crystals of Ag2In2GeS6. We also present first principles calculations of the band structure and density of states using the state-of-the-art full potential augmented plane wave method with different possible approximation for the exchange correlation potential. In this paper, we make a detailed comparison of the density of states deduced from the X-ray photoelectron spectra with our calculations. The theoretical results of the density of states are in reasonable agreement with the X-ray photoelectron spectroscopy (VB-XPS) measurements with respect to peak positions. The calculated density of states shows there is a strong hybridization between the states in the valence and conduction bands states. We have calculated the electron charge density distribution in the (100) and (110) planes. In the plane (100), there exists Ag, In, and S atoms, while the plane (110) Ag, S, and Ge atoms are present. The bonding properties are obtained from the charge density distributions. The calculation show that there is partial ionic and strong covalent bonding between Ag-S, In-S, and Ge-S atoms depending on Pauling electro-negativity difference of S (2.58), Ge (2.01), Ag (1.93), and In (31.78) atoms. 2014-01-15T02:48:17Z 2014-01-15T02:48:17Z 2013-02 Article Journal of Materials Science, vol. 48(3), 2013, pages 1342-1350 0022-2461 http://link.springer.com/article/10.1007%2Fs10853-012-6879-z http://dspace.unimap.edu.my:80/dspace/handle/123456789/31213 en Springer Science+Business Media, LLC
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 X-ray photoelectron spectrum
X-ray diffraction
Ag2In2GeS6
spellingShingle X-ray photoelectron spectrum
X-ray diffraction
Ag2In2GeS6
Ali Hussain, Reshak, Prof. Dr.
Kityk, Iwan V.
Parasyuk, Oleg V.
Fedorchuk, Anatolii O.
Zeyad A., Alahmed
Nasser Saleh, Alzayed
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Auluck, Sushil, Dr.
X-ray photoelectron spectrum, X-ray diffraction data, and electronic structure of chalcogenide quaternary sulfide Ag2In 2GeS6: Experiment and theory
description Link to publisher's homepage at http://link.springer.com/
author2 maalidph@yahoo.co.uk
author_facet maalidph@yahoo.co.uk
Ali Hussain, Reshak, Prof. Dr.
Kityk, Iwan V.
Parasyuk, Oleg V.
Fedorchuk, Anatolii O.
Zeyad A., Alahmed
Nasser Saleh, Alzayed
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Auluck, Sushil, Dr.
format Article
author Ali Hussain, Reshak, Prof. Dr.
Kityk, Iwan V.
Parasyuk, Oleg V.
Fedorchuk, Anatolii O.
Zeyad A., Alahmed
Nasser Saleh, Alzayed
Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.
Auluck, Sushil, Dr.
author_sort Ali Hussain, Reshak, Prof. Dr.
title X-ray photoelectron spectrum, X-ray diffraction data, and electronic structure of chalcogenide quaternary sulfide Ag2In 2GeS6: Experiment and theory
title_short X-ray photoelectron spectrum, X-ray diffraction data, and electronic structure of chalcogenide quaternary sulfide Ag2In 2GeS6: Experiment and theory
title_full X-ray photoelectron spectrum, X-ray diffraction data, and electronic structure of chalcogenide quaternary sulfide Ag2In 2GeS6: Experiment and theory
title_fullStr X-ray photoelectron spectrum, X-ray diffraction data, and electronic structure of chalcogenide quaternary sulfide Ag2In 2GeS6: Experiment and theory
title_full_unstemmed X-ray photoelectron spectrum, X-ray diffraction data, and electronic structure of chalcogenide quaternary sulfide Ag2In 2GeS6: Experiment and theory
title_sort x-ray photoelectron spectrum, x-ray diffraction data, and electronic structure of chalcogenide quaternary sulfide ag2in 2ges6: experiment and theory
publisher Springer Science+Business Media, LLC
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/31213
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