Defect and dopant properties in CaMnO3

Kugan Kuganathan, Alexander Chroneos

    Research output: Contribution to journalArticlepeer-review

    5 Citations (Scopus)
    46 Downloads (Pure)

    Abstract

    CaMnO3-based ceramics have been the subject of considerable research due to their potential application in solid oxide fuel cells, thermoelectric generators, and catalysis. The computational modeling technique based on the classical pair-wise potentials has allowed atomic-scale insights into the defect chemistry, diffusion of Ca2+ and O2− ions, and solution of various dopants in this material. The Ca/Mn anti-site was found to be the most favorable intrinsic defect suggesting disorder, which would be sensitive to synthesis conditions. The second most favorable disorder in CaMnO3 involves loss of CaO, resulting in calcium and oxygen vacancies, which in turn can promote vacancy mediated self-diffusion. The activation energy for oxygen migration (1.25 eV) is much lower than that for calcium (4.42 eV). Favorable isovalent dopants on the Ca and Mn sites were found to be Fe2+ and Ge4+, respectively. The formation of O vacancies can be facilitated by doping of single dopants Fe2+ and Al3+ on the Mn site. Dual dopants Ni–Fe and Al–Ga on the Mn site can also facilitate the introduction of oxygen vacancies required for the vacancy assisted oxygen diffusion.
    Original languageEnglish
    Article number055106
    Number of pages8
    JournalAIP Advances
    Volume11
    Issue number5
    DOIs
    Publication statusPublished - 3 May 2021

    Bibliographical note

    All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

    Funder

    European Union’s H2020 Programme under Grant Agreement No. 824072, HARVESTORE

    ASJC Scopus subject areas

    • Physics and Astronomy(all)

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