Abstract
The first principle discrete variational method is employed to calculate the local magnetic moment mu Fe, the valence contact spin density Delta rho V(0), magnetic hyperfine field B and valence charge rho V(0) at central Fe sites in FeV14Hn clusters representing hydrogenated dilute Fe-V alloys. These quantities were found to depend on the type of the interstitial site occupied by hydrogen where tetrahedral and two kinds of octahedral sites were considered. The occupation of octahedral sites (O1) closer to the Fe central atom was found to reduce mu Fe, Delta rho V(0), B and may or not reduce rho V(0) whereas the octahedral sites closer to V atoms (O2) led to increase in mu Fe, decrease in rho V(0) and left Delta rho V(0) and B almost unchanged. A correlation is made of the relevance of these calculations to experimental results on hydrogenated Fe-V alloys.
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