Magnetism and covalency in the two-dimensional three-band Peierls-Hubbard model

Journal Article · Thu Apr 01 04:00:00 EST 1993 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.47.8065· OSTI ID:6737944

Yonemitsu, K; Bishop, A R ^[1]; Lorenzana, J ^[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)

Stoichiometric phases and doping states are studied in a two-dimensional, three-band extended Peierls-Hubbard model, using an inhomogeneous Hartree-Fock approximation. Magnetism and covalency are investigated in a parameter space of strong intersite electron-lattice coupling and varying on-site electron-electron repulsion strength. In a crossover region between a charge-density-wave phase driven by intersite electron-lattice coupling and an antiferromagnetic phase driven by on-site electron-electron repulsion, a bond-order-wave state, a spin-Peierls state, and a mixed state of spin-Peierls bonds and antiferromagnetic spins are found to be stable and caused by competing magnetism and covalency of different relative strengths. Doping states depend qualitatively upon the nature of these global phases. In particular, separation of spin and charge is observed in the background of the bond-order-wave state as a consequence of local competition between magnetism and covalency.

• OSTI ID: 6737944
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 47:13; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360204* -- Ceramics
Cermets
& Refractories-- Physical Properties
665410 -- Superconductivity-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CALCULATION METHODS
COPPER COMPOUNDS
COVALENCE
CRYSTAL MODELS
CUPRATES
DOPED MATERIALS
HARTREE-FOCK METHOD
HIGH-TC SUPERCONDUCTORS
HUBBARD MODEL
MAGNETISM
MATERIALS
MATHEMATICAL MODELS
OXYGEN COMPOUNDS
PARTICLE MODELS
STOICHIOMETRY
STRONG-COUPLING MODEL
SUPERCONDUCTORS
TRANSITION ELEMENT COMPOUNDS
TWO-DIMENSIONAL CALCULATIONS