First-principles study of CaB12H12 as a potential solid-state conductor for Ca

Julius Koettgen; Christopher J. Bartel; Jimmy-Xuan Shen; Kristin A. Persson; Gerbrand Ceder

doi:10.1039/D0CP04500D

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First-principles study of CaB₁₂H₁₂ as a potential solid-state conductor for Ca†

Julius Koettgen,

‡^ab Christopher J. Bartel,^b Jimmy-Xuan Shen,^ac Kristin A. Persson

^ac and Gerbrand Ceder*^ab

Author affiliations

* Corresponding authors

^a Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA
E-mail: gceder@berkeley.edu

^b Department of Materials Science and Engineering, University of California, Berkeley, CA 94720, USA

^c Energy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, CA, USA

Abstract

Calcium dodecahydro-closo-dodecaborate, CaB₁₂H₁₂, was calculated to have a percolating Ca migration path with low activation barrier (650 meV). The formation of Ca vacancies required for diffusion was calculated to be thermodynamically feasible by substitution of Ca with Al, Bi, or a number of trivalent rare-earth cations.

This article is part of the themed collection: 2020 PCCP HOT Articles

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Article information

DOI: https://doi.org/10.1039/D0CP04500D
Article type: Paper
Submitted: 25 Aug 2020
Accepted: 23 Nov 2020
First published: 23 Nov 2020

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Phys. Chem. Chem. Phys., 2020,22, 27600-27604

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First-principles study of CaB₁₂H₁₂ as a potential solid-state conductor for Ca

J. Koettgen, C. J. Bartel, J. Shen, K. A. Persson and G. Ceder, Phys. Chem. Chem. Phys., 2020, 22, 27600 DOI: 10.1039/D0CP04500D

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