Ground-state electronic structure calculations of the multiple 
spin-density-wave state in γ-Fe

Kakehashi, Y.; Jepsen, O.; Kimura, N.

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Ground-state electronic structure calculations of the multiple spin-density-wave state in γ-Fe

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Kakehashi, Y.
Max Planck Institute for the Physics of Complex Systems, Max Planck Society;

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Citation

Kakehashi, Y., Jepsen, O., & Kimura, N. (2002). Ground-state electronic structure calculations of the multiple spin-density-wave state in γ-Fe. Physical Review B, 65(13): 134418. Retrieved from http://ojps.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRBMDO000065000013134418000001&idtype=cvips&gifs=yes.

Cite as: https://hdl.handle.net/11858/00-001M-0000-002B-37B4-C

Abstract

The electronic structure calculations of a noncollinear multiple spin-density-wave (MSDW) state in gamma-Fe, which was found in a recent molecular-dynamics calculation, have been performed on the basis of the first-principles tight-binding linear muffin-tin orbital method and the generalized gradient approximation potential. The calculated MSDW state is shown to be dominated by 3 Q waves with wave number Q=0.6 in units of 2pi/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 state may be stabilized in the region 6.8<a<7.0 a.u., while the MSDW state characterized by Q=1.0 seems to be stabilized below a=6.8 a.u.