Electronic structure and crystal chemistry of TlBa sub 2 CuO sub 5 and related cuprate superconductors

Journal Article · Sat Dec 01 04:00:00 EST 1990 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.42.10108· OSTI ID:5941344

Mattheiss, L F ^[1]

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1. AT T Bell Laboratories, Murray Hill, New Jersey 07974 (USA)

In contrast to the fixed Cu valence ({similar to}2+) in the Tl-bilayer cuprate superconductors, the average formal valence of Cu in the Tl-monolayer compounds TlBa{sub 2}Ca{sub {ital n}{minus}1}Cu{sub {ital n}}O{sub 2{ital n}+3} varies as (2+{ital n}{sup {minus}1})+. This characteristic is reflected in linear augmented-plane-wave band-structure results for the simplest {ital n}=1 member of this Tl-monolayer homologous series, TlBa{sub 2}CuO{sub 5}, where the filling ({similar to}0.16) of the planar Cu(3{ital d})-O(2{ital p}) {sigma}{sup *} band is reduced well below one-half. It is shown that the 50-50 Ba-La alloy is an appropriate parent'' compound for this {ital n}=1 phase since the half-filled-band condition is restored. For any member of this Tl-monolayer series, the optimal doping for high-temperature superconductivity should involve a combination of structural and chemical contributions.

• OSTI ID: 5941344
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 42:16; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360204* -- Ceramics
Cermets
& Refractories-- Physical Properties
ALKALINE EARTH METAL COMPOUNDS
BAND THEORY
BARIUM COMPOUNDS
BARIUM OXIDES
BOND LENGTHS
CHALCOGENIDES
COPPER COMPOUNDS
COPPER OXIDES
CRYSTAL STRUCTURE
DIMENSIONS
ELECTRONIC STRUCTURE
HIGH-TC SUPERCONDUCTORS
LAYERS
LENGTH
OXIDES
OXYGEN COMPOUNDS
SELF-CONSISTENT FIELD
SUPERCONDUCTORS
THALLIUM COMPOUNDS
THALLIUM OXIDES
TRANSITION ELEMENT COMPOUNDS
VALENCE