| Budget Amount *help |
¥1,500,000 (Direct Cost: ¥1,500,000)
Fiscal Year 1991: ¥200,000 (Direct Cost: ¥200,000)
Fiscal Year 1990: ¥1,300,000 (Direct Cost: ¥1,300,000)
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| Research Abstract |
A great number of electronic structures have been calculated for materials with a simple magnetic structure such as ferromagnetic or collinear antiferromagnetic structure. However, the electronic structures for complicated magnetic structures have not been calculated except for some cases. Then, the calculations for complicated magnetic structures were planned by making a new computer program where the spin-orbit interaction is considered in hamiltonian and magnetic moments can point to arbitrary directions. Using this program, we carried out following calculations.
1. We calculated magnetic anisotropy energies for Fe, Co and Ni, which is appropriate to evaluate the spin-orbit interaction(sl). It was found that when for a wave vector k, the degenerate energy levels in the case of sl=O, split near Fermi level in the case of sl=O, the magnetic easy axis appears in the direction of the wave vector k.
2. The compounds Mn_3MC (C=In, Sn), Mn_4N, MnHg and MnZn have noncollinear spin arrangements. The electronic structures arid total energies were also calculated for the other spin arrangements except for the observed magnetic state. Comparing the total energies of these magnetic, states, we found that the observed magnetic state is most stable and the characteristics of the electronic structure was made clear for the complicated magnetic states.
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