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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)
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