Real Space Approach to the Electronic Structure of Transition Metals

概要

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rho role of d s'tmmctrv of atomic orbitals in determininm the ele<;ironic struc-ture of transition metals is discussed by use of a real space expansion of theGreen function. Terms which are sensitive to the crystal structures ;mre separatedfrom those corresponding to the path integrals on a Bethe type lattice. On the basisof this discussion a simple method is developed for calculating the electronicstructure of transition metals. By use of the method the correspondence betweenthe band theory and atomic interaction models can be estab]ishecl[. It is foundthat the density of states for bcc and fcc are satisfactorily reprodtuced with theinformation from the interactions among near neighboring atoms, and that thedifference between bcc and fcc arises mostly from three or four atoms interac-tions, while distant neighbors contribute mostly to the structure insensitive self-energy.
社団法人日本物理学会の論文
1981-07-15