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DFT investigation of Ca mobility in reduced-perovskite and oxidized-marokite oxides

M. Elena Arroyo-de Dompablo1*, José Luis Casals1

1 Departamento de Química Inorganica, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040, Madrid, Spain

* Corresponding authors emails: e.arroyo@quim.ucm.es
DOI10.24435/materialscloud:x9-qr [version v1]

Publication date: Feb 07, 2021

How to cite this record

M. Elena Arroyo-de Dompablo, José Luis Casals, DFT investigation of Ca mobility in reduced-perovskite and oxidized-marokite oxides, Materials Cloud Archive 2021.28 (2021), doi: 10.24435/materialscloud:x9-qr.


Progress in the development of rechargeable Ca-ion batteries demands the discovery of potential cathode materials. Transition metal oxides are interesting candidates due to their theoretical high energy densities, but with the drawback of a low Ca mobility. Previous computational/experimental investigations associate the electrochemical inactivity of various oxides (CaMO3-perovskite, CaMn2O4-post-spinel and CaV2O5) to high energy barriers for Ca migration. The introduction of oxygen and/or Ca vacancies in ternary transition metal oxides is a likely way to reshape the local topology and hence improve the Ca diffusivity. In this work, the energy barriers for Ca migration are calculated and discussed for (i) oxygen-deficient perovskites within the related Ca2Fe2O5-brownmillerite and Ca2Mn2O5 structures, and (ii) tunnel CaMn4O8, a derivative of the CaMn2O4-marokite with Ca vacancies.

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79.5 MiB VASP files for the voltage and NEB calculations
451 Bytes README file


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Calcium batteries Ca2Mn2O5 Perovskite Marokite Post-spinel

Version history:

2021.28 (version v1) [This version] Feb 07, 2021 DOI10.24435/materialscloud:x9-qr