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

Masahito Yoshino; Masahiko Morinaga; Akihiro Shimode; Kousuke Okabayashi; Hirohide Nakamatsu; Rika Sekine

doi:10.2320/matertrans.45.1968

Masahito Yoshino, Masahiko Morinaga, Akihiro Shimode, Kousuke Okabayashi, Hirohide Nakamatsu, Rika Sekine

著者情報

キーワード: electron density, ceramics, oxides, borides, carbides, nitrides, fluorides, molecular orbital method, ionic radius

ジャーナルフリー

2004 年 45 巻 7 号 p. 1968-1972

DOI https://doi.org/10.2320/matertrans.45.1968

詳細

抄録

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(ρ_minZ⁻³) vs. 2(Z/n)r_min, where ρ_min is the minimum electron density in the line linking the first-nearest-neighbor nuclei, r_min is the distance r at ρ_min, Z is the atomic number, and n is the principal quantum number.

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