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Theoretical and Experimental Chemistry

Response to the letter from O. Castano and P. Karadakov: ?Comments on the paper by A. E. Belinskii, A. L. Chugreev, and I. A. Misurkin, ?Different types of states of a one-dimensional system of electrons in the unrestricted Hartree-Fock Method?

I. A. Misurkin, A. L. Chugreev

Published Jul 1, 1991• 0 citations
Publisher
DOI
10.1007/bf01372530

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Nonlinear doping states in Peierls–Hubbard models are investigated through response functions in magnetic, optical and vibronic channels. A random phase approximation is used for their analysis on the basis of totally unrestricted Hartree–Fock solutions, which in general have broken symmetries. The validity of the present method is first discussed through a comparison with known exact results for a two-site two-electron system. Then this method is applied to a two-dimensional three-band system with one additional hole relative to stoichiometry, for modeling the lightly doped copper oxides. New excitation modes are induced by doping and observed in the different channels of response functions. These doping-induced modes distinguish between various doping states and helpful for the identification of doping states in specific materials.