First-Principles Study Of Cab12h12 As A Potential Solid-State Conductor For Ca
PHYSICAL CHEMISTRY CHEMICAL PHYSICS（2020）
摘要
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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关键词
cab<sub>12</sub>h<sub>12</sub>,cab<sub>12</sub>h<sub>12</sub>,first-principles,solid-state
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