Defects and Dopants in CaFeSi2O6: classical and DFT simulations

Navaratnarajah Kuganathan, Alexander Chroneos

    Research output: Contribution to journalArticlepeer-review

    11 Citations (Scopus)
    46 Downloads (Pure)


    Calcium (Ca)-bearing minerals are of interest for the design of electrode materials required for rechargeable Ca-ion batteries. Here we use classical simulations to examine defect, dopant and transport properties of CaFeSi 2O 6. The formation of Ca-iron (Fe) anti-site defects is found to be the lowest energy process (0.42 eV/defect). The Oxygen and Calcium Frenkel energies are 2.87 eV/defect and 4.96 eV/defect respectively suggesting that these defects are not significant especially the Ca Frenkel. Reaction energy for the loss of CaO via CaO Schottky is 2.97 eV/defect suggesting that this process requires moderate temperature. Calculated activation energy of Ca-ion migration in this material is high (>4 eV), inferring very slow ionic conductivity. However, we suggest a strategy to introduce additional Ca 2+ ions in the lattice by doping trivalent dopants on the Si site in order to enhance the capacity and ion diffusion and it is calculated that Al 3+ is the favourable dopant for this process. Formation of Ca vacancies required for the CaO Schottky can be facilitated by doping of gallium (Ga) on the Fe site. The electronic structures of favourable dopants were calculated using density functional theory (DFT).

    Original languageEnglish
    Article number1285
    Number of pages16
    Issue number5
    Publication statusPublished - 10 Mar 2020

    Bibliographical note

    This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


    European Union’s H2020 Programme under Grant 294 Agreement no 824072– HARVESTORE


    • CaFeSi2O6; defects; diffusion; dopants; DFT; classical simulation
    • Classical simulation
    • DFT
    • CaFeSi O
    • Dopants
    • Diffusion
    • Defects

    ASJC Scopus subject areas

    • Control and Optimization
    • Energy (miscellaneous)
    • Energy Engineering and Power Technology
    • Electrical and Electronic Engineering
    • Renewable Energy, Sustainability and the Environment


    Dive into the research topics of 'Defects and Dopants in CaFeSi2O6: classical and DFT simulations'. Together they form a unique fingerprint.

    Cite this