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Journal
2011 | 9 | 6 | 1488-1492
Article title

First-principle calculations for electronic structure and bonding properties in layered Na2Ti3O7

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EN
Abstracts
EN
First-principles calculations of Na2Ti3O7 have been carried out with density-functional theory (DFT) and ultrasoft pseudopotentials. The electronic structure and bonding properties in layered Na2Ti3O7 have been studied through calculating band structure, density of states, electron density, electron density difference and Mulliken bond populations. The calculated results reveal that Na2Ti3O7 is a semiconductor with an indirect gap and exhibits both ionic and covalent characters. The stability of the (Ti3O7)2− layers is attributed to the covalent bonding of strong interactions between O 2p and Ti 3d orbitals. Furthermore, the O atoms located in the innerlayers interact more strongly with the neighboring Ti atoms than those in the interlayer regions. The ion-exchange property is due to the ionic bonding between the Na+ and (Ti3O7)2− layers, which can stabilize the interlayers of layered Na2Ti3O7 structure.
Publisher

Journal
Year
Volume
9
Issue
6
Pages
1488-1492
Physical description
Dates
published
1 - 12 - 2011
online
15 - 10 - 2011
Contributors
author
  • State Key Laboratory of Advanced Welding Production Technology, Harbin Institute of Technology, Harbin, 150001, China
author
  • Key Laboratory of Micro-Systems and Micro-Structures Manufacturing, Ministry of Education, Harbin Institute of Technology, Harbin, 150001, China
  • Department of Physics and Research Center OPTIMAS, University of Kaiserslautern, P.O. Box 3049, 67653, Kaiserslautern, Germany
  • State Key Laboratory of Advanced Welding Production Technology, Harbin Institute of Technology, Harbin, 150001, China
author
  • State Key Laboratory of Advanced Welding Production Technology, Harbin Institute of Technology, Harbin, 150001, China, junshen@hit.edu.cn
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11534-011-0072-x
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