Total Energy Calculation for Spin-Density-Wave Chromium
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概要
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The total energy of the spin-density-wave state in chronaitum is calctmlated by means of thefirst-principles Korringa-Kohn-Rostoker Green ftunction uaaethod within the fratnework of thelocal spin density ftrnctional forrnaliszn. The calculation for the case of the experiuaaental latticeconstant shows that the total energy per atoun beconaes the loxvest at a w'ave vector close tothe observed ordering wave vector of' spin-density-wave chrotaaitrna. The calctrlation with varyingthe lattice constarat shows that the total energy of the spira-density-xvave states does not becottaeminirantrraa against the change of the lattice constant, and it taaay be conclttded th?rt the theoreticalground state at the total energy tniniraatrraa for chronaaitrm is a nonnaagnetic state, thotrgh on theverge of a transition to a spin-density-wave state. The effect of the periodic lattice distortiondtre to the charge density wave, which trstrally accoua?panies the spin density wave, on the totalenergy is further investigated.
- 社団法人日本物理学会の論文
- 1998-05-15
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