Stabilization of LiBH4 superionic phase by halide doping and H disordering
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- Stabilization of LiBH4 superionic phase by halide doping and H disordering
- Lee, Hosik; Park, Noejung
- Issue Date
- ELSEVIER SCIENCE BV
- CURRENT APPLIED PHYSICS, v.13, no.7, pp.1444 - 1447
- We performed first-principles density-functional theory calculations to investigate the structural properties and the effect of halide ion doping to the superionic-conducting, high-temperature phase and the effect of halide doping on the phase of LiBH4. It is computationally demonstrated that the superionic phase is stabilized owing to the halide doping with the large ions which fill the interlayer space of the superionic phase. The H-disordered phase is observed in the structure and is found to contribute to the stabilization of the superionic phase.
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