Abstract
Systematic calculations of the electric field gradient V zz with the FLAPW code WIEN97 have been performed for the metal diborides MB2 (M = Mg–Al, Sc–Fe, Y–Mo, Lu–W) with the hexagonal C32 structure, where with knowledge of the lattice constants a, c all atomic positions are fixed. For V zz (B) good agreement with the experimental result is found in all cases. The case of the recently discovered superconductor MgB2 is discussed as representative example.
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