MOLECULAR-DYNAMICS APPROACH TO ITINERANT MAGNETISM WITH COMPLEX MAGNETIC-STRUCTURE

Molecular dynamics method which automatically determines complex magne tic structures of itinerant electron systems as well as their electron ic structures is presented on the basis of the functional integral met hod. The method is tested for BCC Fe, and is applied to the FCC transi tion metals. The results for FCC transition metals with use of 108 ato ms in a cell show a complex antiferromagnetic (AF) structure for the d electron number n(d) = 6.0, the first-kind AF for n(d) = 6.2, the hel ical structure with Q = (0, 1/3, 1)2 pi/a for n(d) = 6.4, the helical structure with the same Q but with modulated amplitudes of local momen ts for n(d) = 6.6 at 50 K.