A Universal Relation between Electron Density Minima and Ionic Radii in Ceramics

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  • Yoshino Masahito
    Department of Materials Science and Engineering, Graduate School of Engineering, Nagoya University
  • Morinaga Masahiko
    Department of Materials Science and Engineering, Graduate School of Engineering, Nagoya University
  • Shimode Akihiro
    Department of Materials Science and Engineering, Graduate School of Engineering, Nagoya University
  • Okabayashi Kousuke
    Department of Materials Science and Engineering, Graduate School of Engineering, Nagoya University
  • Nakamatsu Hirohide
    Insitute for Chemical Research, Kyoto University
  • Sekine Rika
    Department of Chemistry, Faculty of Science, Shizuoka University

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  • Universal Relation between Electron Density Minima and Ionic Radii in Ceramics

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A universal relation between electron density minima and ionic radii, was discovered from the first principles calculations of electronic structures in ceramics over 60 species, including oxides, borides, carbides, nitride and fluorides. Every ceramic falls on a curve of log(ρminZ−3) vs. 2(Z/n)rmin, where ρmin is the minimum electron density in the line linking the first-nearest-neighbor nuclei, rmin is the distance r at ρmin, Z is the atomic number, and n is the principal quantum number.

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