Calculations of the electric field gradient at the nucleus of an Fe impurity in HCP Zr by the recursion method

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Abstract
The authors use the recursion method to calculate the electric field gradient (EFG) at the nucleus of an Fe atom taken as a substitutional impurity in HCP Zr. The recursion method is used to obtain the local density of states and the occupation number for each d orbital (xy, yz, xz, x2-y2 and 3z2-r2) at the Fe site. Using for the radial part results obtained for atomic Fe, we can calculate (r-3) for each orbital and evaluate the electronic contribution for the EFG. The value of the EFG is not very sensitive to small changes in the parameters used and it agrees well with the experimental results of Verma et al. (1981). The procedure presented here can be used to evaluate the EFG at the nucleus for transition-metal alloys. Since it does not require periodicity, it can be extended to investigate the distribution of EFG at the nucleus in amorphous materials.