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First-principles study of CaB 12 H 12 as a potential solid-state conductor for Ca

Published Web Location

https://doi.org/10.1039/d0cp04500d
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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