First-principles study of CaB12H12as a potential solid-state conductor for Ca

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

doi:10.1039/d0cp04500d

First-principles study of CaB₁₂H₁₂as a potential solid-state conductor for Ca

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

Research output: Contribution to journal › Article › peer-review

8 Scopus citations

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.

Original language	English (US)
Pages (from-to)	27600-27604
Number of pages	5
Journal	Physical Chemistry Chemical Physics
Volume	22
Issue number	47
DOIs	https://doi.org/10.1039/d0cp04500d
State	Published - Dec 21 2020
Externally published	Yes

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Publisher Copyright:
© the Owner Societies.

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10.1039/d0cp04500d

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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.",

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