Electric field gradient in transition metal — scandium

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.