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Issue 4, 2000
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Ionic transport in ABO3 perovskite oxides: a computer modelling tour

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This article presents a survey of recent applications of advanced computer modelling techniques in the study of ion transport and defect properties of ABO3 perovskite-structured oxides. The principal methodologies are outlined which include techniques based upon both interatomic potentials (static lattice, molecular dynamics) and quantum mechanical methods. The scope of contemporary applications of computer modelling of perovskite oxides (such as LaBO3 and AZrO3) is illustrated by accounts of recent work on oxygen ion transport and defect association, on cation migration, and, finally, on proton incorporation and diffusion.

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Publication details

The article was received on 22 Oct 1999, accepted on 24 Jan 2000 and first published on 13 Mar 2000

Article type: Feature Article
DOI: 10.1039/A908425H
Citation: J. Mater. Chem., 2000,10, 1027-1038

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    Ionic transport in ABO3 perovskite oxides: a computer modelling tour

    M. Saiful Islam, J. Mater. Chem., 2000, 10, 1027
    DOI: 10.1039/A908425H

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