MATERIALS TRANSACTIONS
Online ISSN : 1347-5320
Print ISSN : 1345-9678
ISSN-L : 1345-9678
A Universal Relation between Electron Density Minima and Ionic Radii in Ceramics
Masahito YoshinoMasahiko MorinagaAkihiro ShimodeKousuke OkabayashiHirohide NakamatsuRika Sekine
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2004 Volume 45 Issue 7 Pages 1968-1972

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Abstract

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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© 2004 The Japan Institute of Metals and Materials
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