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

Literature Information

Publication Date 2020-11-23
DOI 10.1039/D0CP04500D
Impact Factor 3.676
Authors

Christopher J. Bartel


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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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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