Vg. Gavriljuk et al., THE ELECTRONIC-STRUCTURE OF FCC FE CONTAINING N AND C IMPURITIES, Journal of physics and chemistry of solids, 55(11), 1994, pp. 1181-1187
The energy and spatial distribution of valence electrons in A Fe6Fe8 c
lusters (where A denotes an empty interstice, C or N) are calculated u
sing the self-consistent scattered-wave method. On the basis of the ca
lculated results, the changes in the local electronic charge on Fe sit
es caused by the presence of an impurity are analysed, and the influen
ce of the Fe valence electron configuration on the value of the isomer
shift in Mossbauer spectra is investigated.