J. Deniszczyk et W. Borgiel, THE ELECTRONIC AND MAGNETIC-STRUCTURE OF THE Y(FEV)(12) COMPOUND AND ITS CARBIDES, Journal of physics. Condensed matter, 9(10), 1997, pp. 2187-2197
The electronic and magnetic properties of body-centred-tetragonal YFe8
V4 carbon doped compounds have been analysed theoretically. The electr
onic structure was determined by a TB-LMTO-ASA method within the scala
r-relativistic approximation. The crystal structure and lattice consta
nt parameters were taken from experiment. The total and partial densit
ies of states, and the magnetic moments for YFe12, YFe8V4, YFe8V4C and
YFe8V3C compounds were calculated and discussed. In the calculations
the unit volume for the carbides was assumed to be smaller than that f
or the parent YFe8V4 compounds; nevertheless, an increase in total mag
netic moment for the compounds with carbon atoms in the positions 4(d)
and 8(i) was observed.