Kakehashi Y., O. Jepsen, N. Kimura
Hokkaido Institute of Technology, Maeda, Teine-ku, Sapporo 006, Japan
The electronic structure calculations of noncollinear multiple spin
density wave (MSDW) state in g-Fe, which was
found in a recent molecular-dynamics calculation, have been performed on
the basis of the first-principles tight-binding LMTO (linear muffin-tin
orbital) method and the GGA (generalized gradient approximation) potential.
The calculated MSDW state is shown to be dominated by the 3-Q waves
with the wave number Q = 0.6 in unit of 2p/a,
a being the fcc lattice constant. The secondary waves are
created so as to suppress the amplitude fluctuations of local magnetic
moments. It is found that the energy of the MSDW state is lower than
that of the single-Q helical state with Q = 0.6 at any volume
due to the dip of the density of states at the Fermi level. From
the energy comparison of various magnetic structures, it is concluded that
the MSDW may be stabilized in the region 6.8 < a < 7.0 a.u.,
while the MSDW characterized by Q = 1.0 seems to be stabilized below
a = 6.8 a.u.
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