Magnetic moments and hyperfine fields in hydrogenated Fe-V alloys

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 FeV₁₄H_n 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.