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

• Authors: Yongliang An , Zhonghua Li , Hongping Xiang , Yongjiang Huang , Jun Shen
• Languages of publication: 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.

Keywords

EN

semiconductors; density functional theory; electronic structure; bonding property

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2011
• Volume: 9
• Issue: 6
• Pages: 1488-1492

Dates

published

1 - 12 - 2011

online

15 - 10 - 2011

Contributors

author

Yongliang An

• State Key Laboratory of Advanced Welding Production Technology, Harbin Institute of Technology, Harbin, 150001, China

author

Zhonghua Li

• Key Laboratory of Micro-Systems and Micro-Structures Manufacturing, Ministry of Education, Harbin Institute of Technology, Harbin, 150001, China

author

Hongping Xiang

• Department of Physics and Research Center OPTIMAS, University of Kaiserslautern, P.O. Box 3049, 67653, Kaiserslautern, Germany

author

Yongjiang Huang

• State Key Laboratory of Advanced Welding Production Technology, Harbin Institute of Technology, Harbin, 150001, China

author

Jun Shen

• State Key Laboratory of Advanced Welding Production Technology, Harbin Institute of Technology, Harbin, 150001, China

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Identifiers

DOI

10.2478/s11534-011-0072-x