Electronic properties of Ca sub 2 CuO sub 2 Cl sub 2 and Ca sub 2 CuO sub 2 Br sub 2
- AT T Bell Laboratories, Murray Hill, New Jersey 07974 (USA)
The linear augmented-plane-wave method has been applied to calculate the electronic band properties of the halo-oxocuprates Ca{sub 2}CuO{sub 2}Cl{sub 2} and Ca{sub 2}CuO{sub 2}Br{sub 2}, a class of quaternaries that form with the same K{sub 2}NiF{sub 4}-type structure as La{sub 2}CuO{sub 4}. The results exhibit the same generic features that characterize previous cuprate superconductor parent compounds such as La{sub 2}CuO{sub 4}, including a single half-filled Cu {ital d}({ital x}{sup 2}{minus}{ital y}{sup 2})--O {ital p}({ital x},{ital y}) {sigma}-antibonding subband at {ital E}{sub {ital F}}. A tight-binding analysis shows that the qualitative differences between the valence-band results at lower energies for the halo-oxocuprates and La{sub 2}CuO{sub 4} are due to the increased binding energies (relative to Cu(3{ital d})) of the Br(4{ital p}) ({similar to}0.5 eV) and Cl(3{ital p}) ({similar to}1.3 eV) states as compared with the apical O(2{ital p}) ({similar to}0.1 eV) states.
- OSTI ID:
- 6781657
- Journal Information:
- Physical Review, B: Condensed Matter; (USA), Vol. 42:1; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
36 MATERIALS SCIENCE
CALCIUM COMPOUNDS
ELECTRONIC STRUCTURE
CUPRATES
HALOGEN COMPOUNDS
HIGH-TC SUPERCONDUCTORS
BAND THEORY
CALCULATION METHODS
EXPERIMENTAL DATA
FERROMAGNETIC RESONANCE
MEASURING METHODS
SUPERCONDUCTIVITY
TEMPERATURE DEPENDENCE
ALKALINE EARTH METAL COMPOUNDS
COPPER COMPOUNDS
DATA
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
INFORMATION
MAGNETIC RESONANCE
NUMERICAL DATA
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
RESONANCE
SUPERCONDUCTORS
TRANSITION ELEMENT COMPOUNDS
656100* - Condensed Matter Physics- Superconductivity
360603 - Materials- Properties