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First-Principles Study of CaB12H12 as a Potential Solid-State Conductor for Ca
preprintsubmitted on 05.07.2020, 17:53 and posted on 06.07.2020, 12:44 by 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 rare-earth cations