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

Lookup NU author(s): Dr James DawsonORCiD

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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 VO-VTi-VO, and that they are similar to the formation enthalpy of rutile TiO2, 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.

Publication metadata

Author(s): Zulueta YA, Dawson JA, Leyet Y, Guerrero F, Anglada-Rivera J, Nguyen MT

Publication type: Article

Publication status: Published

Journal: Physica Status Solidi (B) Basic Research

Year: 2016

Volume: 253

Issue: 2

Pages: 345-350

Print publication date: 05/02/2016

Online publication date: 07/10/2015

Acceptance date: 28/09/2015

ISSN (print): 0370-1972

ISSN (electronic): 1521-3951

Publisher: Wiley-VCH Verlag

URL: https://doi.org/10.1002/pssb.201552366

DOI: 10.1002/pssb.201552366

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