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Synthesis of Ionic Liquid Based Electrolytes, Assembly of Li-ion Batteries, and Measurements of Performance at High Temperature
Published on: December 20, 2016
Theoretical study of lithium ionic conductors by electronic stress tensor density and electronic kinetic energy
Hiroo Nozaki1, Yosuke Fujii1, Kazuhide Ichikawa1
1Department of Micro Engineering, Kyoto University, Bldg. C3, Kyotodaigakukatsura, Nishikyo-Ku, Kyoto-Shi, Kyoto, 615-8540, Japan.
Abstract:
We analyze the electronic structure of lithium ionic conductors, Li3PO4 and Li3PS4, using the electronic stress tensor density and kinetic energy density with special focus on the ionic bonds among them. We find that, as long as we examine the pattern of the eigenvalues of the electronic stress tensor density, we cannot distinguish between the ionic bonds and bonds among metalloid atoms. We then show that they can be distinguished by looking at the morphology of the electronic interface, the zero surface of the electronic kinetic energy density. © 2016 Wiley Periodicals, Inc.
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