Nicholas Lepley

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During the last 5 years, lithium thiophosphate solid electrolyte materials have been developed[1, 2, 3, 4, 5] for use in all-solid-state rechargeable batteries. In particular, crystalline Li7P3S11 has been characterized as a superionic conducting material[2, 3, 4, 5] possessing room temperature conductivities as high as 10−3 S/cm, which is 1000 times(More)
a r t i c l e i n f o a b s t r a c t The projector augmented wave (PAW) formalism developed by Blöchl [Phys. Rev. B 50 (1994) 17953] is an accurate and efficient pseudopotential-like scheme for electronic structure calculations within density functional theory and is now implemented in several electronic structure codes. Some of these codes use an(More)
We present a general scheme to model an energy for analyzing interfaces between crystalline solids, quantitatively including the effects of varying configurations and lattice strain. This scheme is successfully applied to the modeling of likely interface geometries of several solid state battery materials including Li metal, Li3PO4, Li3PS4, Li2O, and Li2S.(More)
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