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Title: Doping states in the two-dimensional three-band Peierls-Hubbard model

Abstract

Doping states in a two-dimensional three-band Peierls-Hubbard model for the copper oxides are investigated with inhomogeneous Hartree-Fock (HF) and random-phase approximations. The doping states are sensitive to small changes of interaction parameters because they easily change [ital local] energy balance between different interactions around added holes. For the parameter values derived from constrained-density-functional methods for the copper oxides, added holes form isolated small ferromagnetic polar- ons. When the parameters are varied around these values, different types of doping states are obtained: For stronger on-site repulsion at Cu sites, larger ferromagnetic polarons are formed, which are qualitatively different from the small polarons; for stronger nearest-neighbor Cu-O repulsion, polarons are clumped or there occurs phase separation into Cu- and O-hole-rich regions; [ital Intersite] electron-lattice coupling rapidly changes the small polarons by quenching a Cu magnetic moment and [ital locally] distorting the lattice in an otherwise undistorted antiferromagnetic background. This is regarded as a rapid crossover from a Zhang-Rice singlet to a covalent molecular singlet, and occurs substantially below a critical strength for destruction of the stoichiometric antiferromagnetic state. However [ital intrasite] electron-lattice coupling, in contrast to the intersite coupling, does not dramatically affect the hole-doping states. Doping induces modes in magnetic, optical,more » and vibronic response functions. Local infrared-active phonon modes are induced in infrared absorption spectra for finite electron-lattice coupling. They are correlated with doping-induced particle-hole excitations observed in optical absorption spectra and in magnetic excitation spectra. These doping-induced particle-hole excitations are associated with the local HF eigenstates in the charge-transfer gap.« less

Authors:
;  [1];  [2]
  1. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
  2. International School for Advanced Studies, Strada Costiera 11, 34014 Trieste (Italy)
Publication Date:
OSTI Identifier:
6641989
Resource Type:
Journal Article
Journal Name:
Physical Review, B: Condensed Matter; (United States)
Additional Journal Information:
Journal Volume: 47:18; Journal ID: ISSN 0163-1829
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; HIGH-TC SUPERCONDUCTORS; EXCITED STATES; ELECTRONIC STRUCTURE; HARTREE-FOCK METHOD; HOLES; HUBBARD MODEL; POLARONS; RANDOM PHASE APPROXIMATION; TWO-DIMENSIONAL CALCULATIONS; CALCULATION METHODS; CRYSTAL MODELS; ENERGY LEVELS; MATHEMATICAL MODELS; QUASI PARTICLES; SUPERCONDUCTORS; 665411* - Basic Superconductivity Studies- (1992-)

Citation Formats

Yonemitsu, K, Bishop, A R, and Lorenzana, J. Doping states in the two-dimensional three-band Peierls-Hubbard model. United States: N. p., 1993. Web. doi:10.1103/PhysRevB.47.12059.
Yonemitsu, K, Bishop, A R, & Lorenzana, J. Doping states in the two-dimensional three-band Peierls-Hubbard model. United States. doi:10.1103/PhysRevB.47.12059.
Yonemitsu, K, Bishop, A R, and Lorenzana, J. Sat . "Doping states in the two-dimensional three-band Peierls-Hubbard model". United States. doi:10.1103/PhysRevB.47.12059.
@article{osti_6641989,
title = {Doping states in the two-dimensional three-band Peierls-Hubbard model},
author = {Yonemitsu, K and Bishop, A R and Lorenzana, J},
abstractNote = {Doping states in a two-dimensional three-band Peierls-Hubbard model for the copper oxides are investigated with inhomogeneous Hartree-Fock (HF) and random-phase approximations. The doping states are sensitive to small changes of interaction parameters because they easily change [ital local] energy balance between different interactions around added holes. For the parameter values derived from constrained-density-functional methods for the copper oxides, added holes form isolated small ferromagnetic polar- ons. When the parameters are varied around these values, different types of doping states are obtained: For stronger on-site repulsion at Cu sites, larger ferromagnetic polarons are formed, which are qualitatively different from the small polarons; for stronger nearest-neighbor Cu-O repulsion, polarons are clumped or there occurs phase separation into Cu- and O-hole-rich regions; [ital Intersite] electron-lattice coupling rapidly changes the small polarons by quenching a Cu magnetic moment and [ital locally] distorting the lattice in an otherwise undistorted antiferromagnetic background. This is regarded as a rapid crossover from a Zhang-Rice singlet to a covalent molecular singlet, and occurs substantially below a critical strength for destruction of the stoichiometric antiferromagnetic state. However [ital intrasite] electron-lattice coupling, in contrast to the intersite coupling, does not dramatically affect the hole-doping states. Doping induces modes in magnetic, optical, and vibronic response functions. Local infrared-active phonon modes are induced in infrared absorption spectra for finite electron-lattice coupling. They are correlated with doping-induced particle-hole excitations observed in optical absorption spectra and in magnetic excitation spectra. These doping-induced particle-hole excitations are associated with the local HF eigenstates in the charge-transfer gap.},
doi = {10.1103/PhysRevB.47.12059},
journal = {Physical Review, B: Condensed Matter; (United States)},
issn = {0163-1829},
number = ,
volume = 47:18,
place = {United States},
year = {1993},
month = {5}
}