Electric field gradient inhcp transition metal scandium has been calculated as the sum of contributions from lattice ions and conduction electrons. For the lattice contributionqlatt, a point-charge model has been assumed. The contribution from conduction electronsqel, 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:qel=−106.11×1013 esu/cm3 andqlatt=122.17×1013 esu/cm3. The net field gradient (qel+qlatt) of 16.06×1013 esu/cm3 agrees quite well with the experimental result, |qexpt|=13×1013 esu/cm3. Directions of further improvement in the theory are discussed.
Volume 96, 2022
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