Abstract
The electronic charge distribution between the ions of hcp-metals, especially of group IIb metals, is calculated in a selfconsistent way according to quantum statistics. The electric field gradient at the nuclear site which is produced by this charge distribution has the correct sign; it explains, however, only a part of the electronic contribution which is extracted from experimental data.
An additional “electronic charge shift” which is due to thep-band admixture is derived from the condition that the total energy per unit cell must exhibit a minimum at the observedc/a ratio which is different from the ideal hcp-value.
Finally the local contribution of this additional charge shift is estimated which is caused by the asymmetric charge distribution ofp-electrons within the own ionic sphere. Numerical results are obtained for zinc. They are compared with earlier band structure calculations and with the experimental data.
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Bodenstedt, E., Perscheid, B. & Nagel, S. A Thomas-Fermi model for the electric field gradient in hcp-metals and numerical calculations for zinc. Z. Physik B - Condensed Matter 63, 9–24 (1986). https://doi.org/10.1007/BF01312573
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DOI: https://doi.org/10.1007/BF01312573