Molecular dynamics approach to itinerant magnetism with complex magnetic structure

Molecular dynamics method which automatically determines complex magnetic structures of itinerant electron systems as well as their electronic structures is presented on the basis of the functional integral method. The method is tested for BCC Fe, and is applied to the FCC transition metals. The results for FCC transition metals with use of 108 atoms 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 helical 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 moments for n(d) = 6.6 at 50 K.