First-principles ionicity scales.

I. Charge asymmetry in the solid state

Alberto García and Marvin L. Cohen

Phys. Rev. B 47, 4215 – Published 15 February 1993

ABSTRACT

Using a measure of the asymmetry of the valence charge distribution in $A^N$$B^{8-N}$ compounds, a mapping to Phillips’s ionicity scale is achieved.

http://electronpoormaterials.wdfiles.com/local--files/start/1st%20principal%20ionicity%20garcia%201993.pdf

II. Structural coordinates from atomic calculations

Alberto García and Marvin L. Cohen

Phys. Rev. B 47, 4221 – Published 15 February 1993

ABSTRACT

Estimates of atomic size and electronegativity are obtained directly from first-principles calculations of the atomic valence electronic charge density. Significant information about the bonding in the solid state is extracted from the computed atomic parameters, and a first-principles mapping to the semiempirical Pauling ionicity scale is presented.

https://sci-hub.tw/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.47.4221