Oxygen hole symmetry and banding in cuprate superconductors

Journal Article · Tue Aug 01 04:00:00 EDT 1989 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.40.2217· OSTI ID:5833448

Mattheiss, L F; Hamann, D R

A simple procedure is proposed for modeling the O 2/ital p/ bands of cuprate compounds in the limit where the Cu 3/ital d/ electrons are localized by correlation effects such as the on-site Coulomb energy /ital U//sub /ital d//. This scheme, which involves orthogonalization of the linear augmented-plane-wave (LAPW) basis to the Cu 3/ital d/ states, has been applied to Ca/sub 0.86/Sr/sub 0.14/CuO/sub 2/, the parent compound of the Bi-Sr-Ca-Cu-O and Tl-Ba-Ca-Cu-O high-/ital T//sub /ital c// superconductors. Tight-binding fits to the LAPW results for Ca/sub 0.86/Sr/sub 0.14/CuO/sub 2/ with localized and itinerant Cu 3/ital d/ electrons yield O /ital p/-/ital p/ interaction parameters which describe both limits equally well. According to this model, the doping-induced holes in the O 2/ital p/ manifold depopulate initially bands containing /sigma/-antibonding /ital p/(/ital x/,/ital y/) orbitals that are pointed along the O-Cu bond directions, with /pi/-antibonding /ital p/(/ital x/,/ital y/) and /ital p/(/ital z/) subbands entering only at larger hole concentrations.

• Research Organization: AT T Bell Laboratories, Murray Hill, New Jersey 07974 (US)
• OSTI ID: 5833448
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 40:4; 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
BAND THEORY
CALCIUM COMPOUNDS
CALCIUM OXIDES
CHALCOGENIDES
CHEMICAL BONDS
COPPER COMPOUNDS
COPPER OXIDES
ELECTRONIC STRUCTURE
HOLES
OXIDES
OXYGEN COMPOUNDS
STRONTIUM COMPOUNDS
STRONTIUM OXIDES
SUPERCONDUCTORS
TRANSITION ELEMENT COMPOUNDS