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200705_CaB12H12_ms.pdf (988.67 kB)
First-Principles Study of CaB12H12 as a Potential Solid-State Conductor for Ca
Preprints are manuscripts made publicly available before they have been submitted for formal peer review and publication. They might contain new research findings or data. Preprints can be a draft or final version of an author's research but must not have been accepted for publication at the time of submission.
submitted on 05.07.2020 and posted on 06.07.2020by Julius Koettgen, Christopher Bartel, Jimmy-Xuan Shen, Kristin Persson, Gerbrand Ceder
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