Atomistic simulation of ionic and electronic defects in YBa/sub 2/Cu/sub 3/O/sub 7/
An empirical two-body potential model has been developed in order to describe the electronic and ionic defect properties of orthorhombic YBa/sub 2/Cu/sub 3/O/sub 7/. The potential model was derived starting from known potentials and calculated potentials and fits the crystal structure to better than 0.03 A for the major bonds. Oxygen vacancy formation and hole trapping as a localized polaron are most favorable at the chain oxygen ion site 1. Hole trapping on Cu/sup +/ ions is most favorable for ions in the copper-oxygen plane. Divalent impurity ions such as Ni/sup 2+/, Zn/sup 2+/, and Cd/sup 2+/ can dissolve in the crystal preferentially at the Cu/sup 2+/ plane site 2. On the other hand, trivalent impurities such as Al/sup 3+/, Fe/sup 3+/, and Ga/sup 3+/ dissolve in the crystal at the chain Cu/sup 2+/ site 1 along with the incorporation of oxygen ions. Anions such as S/sup 2-/, Cl/sup -/ or F/sup -/ would preferentially substitute for O/sup 2-/ at sites near the Cu/sup 2+/ chain position.
- Research Organization:
- Corporate Research Laboratories, Eastman Kodak Company, Rochester, New York, 14650
- OSTI ID:
- 6619805
- Journal Information:
- Phys. Rev. B: Condens. Matter; (United States), Vol. 38:16
- Country of Publication:
- United States
- Language:
- English
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75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BARIUM OXIDES
CRYSTAL DEFECTS
SUPERCONDUCTIVITY
COPPER OXIDES
YTTRIUM OXIDES
ELECTRONIC STRUCTURE
IMPURITIES
MATHEMATICAL MODELS
ORTHORHOMBIC LATTICES
POLARONS
TYPE-II SUPERCONDUCTORS
VACANCIES
ALKALINE EARTH METAL COMPOUNDS
BARIUM COMPOUNDS
CHALCOGENIDES
COPPER COMPOUNDS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
POINT DEFECTS
QUASI PARTICLES
SUPERCONDUCTORS
TRANSITION ELEMENT COMPOUNDS
YTTRIUM COMPOUNDS
360202* - Ceramics
Cermets
& Refractories- Structure & Phase Studies
656100 - Condensed Matter Physics- Superconductivity