Electronic structure of Cu-O chains in the high-T/sub c/ superconductor YBa/sub 2/Cu/sub 3/O/sub 7/

Journal Article · Fri Jul 01 04:00:00 EDT 1988 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.38.195· OSTI ID:7004929

Chen, H; Callaway, J; Misra, P K

The electronic structure of Cu-O chains in the high-T/sub c/ superconductor YBa/sub 2/Cu/sub 3/O/sub 7/ is investigated by self-consistent, all-electron, spin-polarized cluster calculations in the local-spin-density approximation for the cluster Ba/sub 4/Cu/sub 2/O/sub 7/. Four different charge states are considered. No localized moments are present on the Cu atoms in any of the charge states considered. The ground state of the cluster shows strong covalent bonding between the copper and oxygen atoms. Transition-state calculations are made to determine electronic relaxation occurring in photoemission, to calculate the effective Hubbard interaction parameter U for both copper and oxygen sites, and to find the energy required for charge transfer between oxygen and copper atoms. The results are compared with experiment.

• Research Organization: Department of Physics, Louisiana State University, Baton Rouge, Louisiana 70803
• OSTI ID: 7004929
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 38:1; ISSN PRBMD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360204* -- Ceramics
Cermets
& Refractories-- Physical Properties
656100 -- Condensed Matter Physics-- Superconductivity
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALKALINE EARTH METAL COMPOUNDS
BARIUM COMPOUNDS
BARIUM OXIDES
CHALCOGENIDES
CHARGE STATE
COPPER COMPOUNDS
COPPER OXIDES
ELECTRONIC STRUCTURE
OXIDES
OXYGEN COMPOUNDS
SUPERCONDUCTORS
TRANSITION ELEMENT COMPOUNDS
YTTRIUM COMPOUNDS
YTTRIUM OXIDES