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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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Stabilization of LiBH4 superionic phase by halide doping and H disordering

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Title
Stabilization of LiBH4 superionic phase by halide doping and H disordering
Author
Lee, HosikPark, Noejung
Issue Date
2013-09
Publisher
ELSEVIER SCIENCE BV
Citation
CURRENT APPLIED PHYSICS, v.13, no.7, pp.1444 - 1447
Abstract
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.
URI
https://scholarworks.unist.ac.kr/handle/201301/3261
DOI
10.1016/j.cap.2013.04.025
ISSN
1567-1739
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PHY_Journal Papers
ECHE_Journal Papers
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