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http://dspace.msu.edu.ua:8080/jspui/handle/123456789/385
Title: | Elektronic Structure of Sodium Thiogermanate |
Authors: | Кабацій, Василь Миколайович Блецкан, Д.И. Вакульчак, В.В. Kabatsii, V.M. Bletskan, D.І. Vakulchak, V.V. |
Keywords: | sodium thiogermanate electronic structure density of states electron charge density |
Issue Date: | 2015 |
Series/Report no.: | ;№5 |
Abstract: | Ab initio calculations of the band structure, total and partial densities of states and the spatial distribution of the electron charge density of crystalline Na2GeS3 are performed in the framework of density functional theory in the local density approximation for an exchange-correlation potential. According to the calculation results, sodium thiogermanate is a direct-gap crystal with the top of the valence band and the bottom of the conduction band at the . point of the Brillouin zone. The calculated band gap is Eg = 2.51 eV. The nature of the components of the electronic states in different subbands of the valence band is determined. The calculated total density of states in the valence band of the crystal is compared with the known experimental X-ray photoelectron spectrum of Na2GeS3 glass. Based on the maps of the electron density distribution, the nature of thechemical bonds and high mobility of Na+ ions in Na2GeS3 crystal is analyzed. |
Description: | Bletskan, D. I.Elektronic Structure of Sodium Thiogermanate / D. I. Bletskan, V. V. Vakulchak, V. M. Kabatsii // Open Journal of Inorganic Non-Metallic Materials. - 2015. - №5. - С.31-39 |
URI: | http://dspace.msu.edu.ua:8080/jspui/handle/123456789/385 |
Ebben a gyűjteményben: | Статті |
Fájlok a dokumentumban:
Fájl | Leírás | Méret | Formátum | |
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Elektronic Structure of Sodium Thiogermanate.pdf | Elektronic Structure of Sodium Thiogermanate | 5.45 MB | Adobe PDF | Megtekintés/Megnyitás |
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