All-Electron Spin-Polarized Relativistic Linearized APW Method : Electronic and Magnetic Properties of BCC Fe,HCP Gd and Uranium Monochalcogenides
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概要
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The linearized-atrgunented-plane-wave (LAP XV) method is generalized to case of an all-electronf'trlly-relativistic spin-polarized self'-consistent band calctrlation lcased on the relativistic spindensity f'unctional theory. Inside spheres around nuclei, the Bloch ftrnction is expanded byspherical-syraametry b?tses ?tnd their energy-derivatives, each of which is solved by the corre-sponding spin-polarized cotrpled Dirac eqtration (SPCDB) including ;+ cotrjcling of .j : f - 172xvith j : f %I /2 partial state throvrgh the ttaagnetic field. In the interstitial region, the relatixvisticplane wave is trsed ?ts 21 conventional lcasis f'trnction. The core states inside the spheres are treatedon the S21111(Ill f'ooting of' the SPCDE in all iterative processes. This band theory is applied to BCCFe, HCP Gd and uranitrm rnonochalcogenides US, USe and UTe as an interesting exaznple ofthe ferronaagnetic 3d, 41' and 51' systeraas, respectively. The electronic band strtrcttrres are showntogether w'ith the spin and orbital taaonaents.
- 社団法人日本物理学会の論文
- 1998-09-15
著者
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YAMAGAMI Hiroshi
Graduate School of Science, Tohoku University
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Yamagami Hiroshi
Graduate School Of Science And Technology Niigata University
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