Atomistic simulation of dopant substitution in YBa sub 2 Cu sub 3 O sub 7

Journal Article · Fri Dec 01 00:00:00 EST 1989 · Physical Review (Section) B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.40.10926· OSTI ID:5043111

Islam, M S; Baetzold, R C ^[1]

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1. Research Laboratories, Eastman Kodak Company, Rochester, New York 14650-2021 (US)

A wide range of cation dopant substitutions in YBa{sub 2}Cu{sub 3}O{sub 7} is investigated using computer-simulation techniques. Attention is focused on site selectivity and possible charge-compensation mechanisms. The calculated solution energies show strong systematic variations as a function of dopant ion radius. Our results suggest that Ni{sup 2+}, Zn{sup 2+}, and Cd{sup 2+} preferentially substitute for Cu{sup 2+} in the plane, whereas the alkaline-earth ions Ca{sup 2+} and Sr{sup 2+} dissolve in the crystal at the Ba{sup 2+} site. We consider two extreme cases of localization for trivalent dopant substitution of copper with the compensating oxygen interstitial. The calculations predict that Al{sup 3+} and Fe{sup 3+} occupy the Cu(2) site for the delocalized model and the Cu(1) site for the more localized model. Substitution of rare-earth ions, such as La{sup 3+}, is energetically most favorable at the barium site. Correlations between particular bond distances and {ital T}{sub {ital c}} are also discussed.

• OSTI ID: 5043111
• Journal Information: Physical Review (Section) B: Condensed Matter; (USA), Vol. 40:16; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BARIUM OXIDES
CRYSTAL DOPING
COPPER OXIDES
YTTRIUM OXIDES
COMPUTERIZED SIMULATION
COPPER ADDITIONS
DOPED MATERIALS
ELECTRONIC STRUCTURE
INTERSTITIALS
SUPERCONDUCTIVITY
TRANSITION TEMPERATURE
ALKALINE EARTH METAL COMPOUNDS
ALLOYS
BARIUM COMPOUNDS
CHALCOGENIDES
COPPER ALLOYS
COPPER COMPOUNDS
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
MATERIALS
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
POINT DEFECTS
SIMULATION
THERMODYNAMIC PROPERTIES
TRANSITION ELEMENT COMPOUNDS
YTTRIUM COMPOUNDS
360202* - Ceramics
Cermets
& Refractories- Structure & Phase Studies
656100 - Condensed Matter Physics- Superconductivity