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Approximate determination of Wigner-Seitz radii from free-atom wave functions

1985; American Physical Society; Volume: 31; Issue: 10 Linguagem: Inglês

10.1103/physrevb.31.6809

1095-3795

Peter Politzer, Robert G. Parr, Danny R. Murphy,

Force Microscopy Techniques and Applications

It is shown that the Wigner-Seitz radii of metal lattices can be reasonably well approximated starting from the electronic densities of the corresponding free atoms at the radial distances where their electrostatic potentials equal their chemical potentials. These radial distances have earlier been shown to be quite similar to the covalent radii of the atoms. Thus there appears to be a significant similarity between the electronic densities in the bonding regions of metal lattices and of the free atoms.