title: Theoretical study of lithium ionic conductors by electronic stress tensor density and electronic kinetic energy density.
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.
authors.affiliation: Department of Micro Engineering, Kyoto University, Bldg. C3, Kyotodaigakukatsura, Nishikyo-Ku, Kyoto-Shi, Kyoto, 615-8540, Japan.
authors.forename: Hiroo
authors.initials: H
authors.lastname: Nozaki
authors.affiliation: Department of Micro Engineering, Kyoto University, Bldg. C3, Kyotodaigakukatsura, Nishikyo-Ku, Kyoto-Shi, Kyoto, 615-8540, Japan.
authors.forename: Yosuke
authors.initials: Y
authors.lastname: Fujii
authors.affiliation: Department of Micro Engineering, Kyoto University, Bldg. C3, Kyotodaigakukatsura, Nishikyo-Ku, Kyoto-Shi, Kyoto, 615-8540, Japan.
authors.forename: Kazuhide
authors.initials: K
authors.lastname: Ichikawa
authors.affiliation: AR Center, Samsung R&D Institute Japan, Minoh Semba Center Bldg, Semba Nishi 2-1-11, Minoh, Osaka, 562-0036, Japan.
authors.forename: Taku
authors.initials: T
authors.lastname: Watanabe
authors.affiliation: AR Center, Samsung R&D Institute Japan, Minoh Semba Center Bldg, Semba Nishi 2-1-11, Minoh, Osaka, 562-0036, Japan.
authors.forename: Yuichi
authors.initials: Y
authors.lastname: Aihara
authors.affiliation: Department of Micro Engineering, Kyoto University, Bldg. C3, Kyotodaigakukatsura, Nishikyo-Ku, Kyoto-Shi, Kyoto, 615-8540, Japan.
authors.forename: Akitomo
authors.initials: A
authors.lastname: Tachibana
keywords: kinetic energy density; lithium ionic conductor; stress tensor density; theory of chemical bond; wave function analysis