A Relativistic Current-and Spin-Density Functional Theory and a Single-Particle Equation

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概要

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• In order to calculate the electronic structure for /-electron conapounds, in which the f' electronsare itinerant and responsible to rnagnetiszn, it is necessary to take into accotrnt the magneticeffects which originate from the spin polarization and the orbital current besides relativisticeffects. For a systern of interacting electrons in an external electromagnetic field, a nonrelativisticctrrrent- and spin-density functional theory of Vignale and Rasolt (1987) is generalized to arelativistic current- and spin-density ftmnctional theory. A generalized Hohenberg-Kohn theoremis shown to hold, and a single-particle equation of the Kohn-Slxam-Dirac type is derived, Inthe single-particle eqtmation, which is appropriate to an isolated atom, the magnetic interactionis expressed in a form similar to the Zeernan term in which the spin and the orbital angularmornenta cotuple with an effective magnetic field.

• 社団法人日本物理学会の論文
• 1997-01-15

著者

• Hasegawa A

  Niigata Univ. Niigata

• Hasegawa A

  Department Of Applied Bioorganic Chemistry Gifu University

• Higuchi Masahiko

  Advanced Science Research Center, Japan Atomic Energy Research Institute

• Higuchi Masahiko

  Advanced Science Research Center Japan Atomic Energy Research Institute

• HASEGAWA Akira

  Depatment of Physics,Faculty of Science,Niigata University

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