Abstract
The geometrical and chemical effects of interstitial doping on the average isomer shifts in the systems Gd 2Fe 17C 3 and Gd 2Fe 17N 3 are studied within the framework of the local density approximation using the linear-muffin-tin-orbital method in the atomic-sphere approximation. The sensitivity of the results on the details of the calculation is discussed. It is shown that it is not possible to extract reliable information on the geometrical effect of volume expansion upon interstitial doping of such system on the average isomer shifts by experiments on non-doped samples under compression.
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