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Interfacial electronic and structural properties of SiO<inf>2</inf>(010)/BaTiO<inf>3</inf>(001) from first-principles calculations

Luo, B and Wang, X and Tian, E and Song, H and Li, L (2017) Interfacial electronic and structural properties of SiO<inf>2</inf>(010)/BaTiO<inf>3</inf>(001) from first-principles calculations. Ceramics International, 43. pp. 12988-12991. ISSN 0272-8842

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Abstract

Interfacial electronic and structural properties of SiO (010)/BaTiO (001) interface were performed by using first-principles calculations. A considerable modification of the BaTiO surface geometry was observed after full relaxation due to the strong interactions between BaTiO and SiO layer. Strong Ti-O-Si chemical bonding was formed at the interface. The origin of the interfacial interactions was explained by the geometric effect caused by the surface relaxation of TiO layer and the reconstruction of [SiO ] tetrahedron and the electronic effect caused by the charge transfer and redistribution process. 2 3 3 3 2 2 4

Item Type: Article
Subjects: UNSPECIFIED
Divisions: UNSPECIFIED
Depositing User: Cron Job
Date Deposited: 26 Feb 2021 23:45
Last Modified: 15 Apr 2021 06:17
DOI: 10.1016/j.ceramint.2017.06.032