Electric field gradient inhcp transition metal scandium has been calculated as the sum of contributions from lattice ions and conduction electrons. For the lattice contributionq_latt, a point-charge model has been assumed. The contribution from conduction electronsq_el, on the other hand, has been evaluated by carrying out an energy-band calculation using non-local transition-metal model potential. The results obtained are:q_el=−106.11×10¹³ esu/cm³ andq_latt=122.17×10¹³ esu/cm³. The net field gradient (q_el+q_latt) of 16.06×10¹³ esu/cm³ agrees quite well with the experimental result, |q_expt|=13×10¹³ esu/cm³. Directions of further improvement in the theory are discussed.

Corrections to results of electric field gradient (EFG) already published [Pramana — J. Phys.41, 443 (1993)] are reported. The corrected net EFG is:q=−8.01×10¹³ esu/cm³ against the published valueq=16.06×10¹³ esu/cm³. The present result agrees reasonably well with the experimental result, |q_expt|=13×10¹³ esu/cm³.

Recently, a computational error is detected, which modifies the results of EFG, we have already published [1]. The error was committed mainly in the part that evaluated thep-p contribution [1] to EFG by the conduction electrons. The corrected results are summarized in table 1 which must replace the table 1 of the published work [1].

In addition, the lattice parameters as well as the temperature were also misquoted in the previous work [1]. The right parameters are:a=6.25311 au andc=9.96509 au. The temperature at which EFG’s are calculated is 293 K instead of 11 K as reported before [1].

The discussions and conclusions made in the published work [1] remain almost unchanged except that they now refer to the corrected numbers. Although the corrected net EFG suffers a sign reversal from the one already published [1], the agreement with experiment is still considered reasonably good because the sign of experimental EFG is not determined. The computational error however does not affect the introduction and theory section of the published work [1].

Electric field gradient (EFG) in scandium metal has been evaluated at temperatures 11 K and 293 K using band wave functions determined in the temperature dependent model potentials. The results of net EFG obtained are −3.756×10¹³ esu/cm³ and −8.009×10¹³esu/cm³ at 11 K and 293 K respectively. The agreement with available experimental result is reasonably good.

We report the results of our calculation of γ(r), the radially dependent antishielding factor of Sc³⁺ ion in the crytalline environment. Watson sphere model is used to approximately represent the crystal potential. Differential equations resulting from non-orthogonal Hartree-Fock perturbation theory are solved to obtain perturbations to core electron states. Contribution to γ(r) from electron self-consistency effect has been evaluated by using the latter wave-functions in the many-body expression of Schmidtet al.