CUED Publications database

Influence of titanium and oxygen vacancies on the transport and conducting properties of barium titanate

Zulueta, YA and Dawson, JA and Leyet, Y and Guerrero, F and Anglada-Rivera, J and Nguyen, MT (2016) Influence of titanium and oxygen vacancies on the transport and conducting properties of barium titanate. Physica Status Solidi (B) Basic Research, 253. pp. 345-350. ISSN 0370-1972

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Abstract

© 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. The transport and conducting properties of oxygen and titanium deficient cubic barium titanate (BT) were studied using atomistic simulations. The thermal expansion coefficient is shown to decrease when the number of titanium and oxygen vacancies increases. The influence of point defect concentration on the diffusion and conduction activation energies is determined, and the values are in good agreement with available experimental results. We also considered the defect energetics for formation of Ti and O vacancies using two proven interatomic potential models. Lattice static simulations reveal that strong binding energies exist for the trimer defect arrangement of V O -V Ti -V O , and that they are similar to the formation enthalpy of rutile TiO 2 , implying that a strong driving force for the formation of this cluster defect is present. The results reported here can provide some helpful guidelines for optimization of the properties and functionalities of BT based on titanium and oxygen vacancies.

Item Type: Article
Subjects: UNSPECIFIED
Divisions: Div B > Electronics, Power & Energy Conversion
Depositing User: Cron Job
Date Deposited: 17 Jul 2017 19:19
Last Modified: 10 Aug 2017 01:39
DOI: