Atomistic study of defects in YBa sub 2 Cu sub 3 O sub 7

Journal Article · Sun Jul 01 00:00:00 EDT 1990 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.42.56· OSTI ID:6550305

Baetzold, R C ^[1]

---

1. Corporate Research Laboratories, Eastman Kodak Company, Rochester, New York 14650-2001 (USA)

The orthorhombic structure of YBa{sub 2}Cu{sub 3}O{sub 7} has been described in terms of the shell model and associated two- and three-body short-range interaction potentials. The empirical potentials are determined by fitting the structure and experimental elastic-constant values. These potentials are used to compute point-defect energies and small-polaron energies. An oxidation reaction of Cu{sup +} and lattice oxygen ions leading to O{sup {minus}} is shown to be probable. Migration energies of oxygen ions by a vacancy mechanism near the Cu-O plane have a computed activation energy on the order of 0.3 eV. Phonon frequencies are computed from the potentials and shown to agree well with experimental Raman data. Bipolarons in the crystal are examined, and the species O{sub 2}{sup 2{minus}} is shown to be rather stable.

• OSTI ID: 6550305
• Journal Information: Physical Review, B: Condensed Matter; (USA), Vol. 42:1; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
BARIUM OXIDES
CRYSTAL DEFECTS
COPPER OXIDES
YTTRIUM OXIDES
ELASTICITY
OXYGEN IONS
PHONONS
POLARONS
POTENTIALS
RAMAN SPECTRA
VACANCIES
ALKALINE EARTH METAL COMPOUNDS
BARIUM COMPOUNDS
CHALCOGENIDES
CHARGED PARTICLES
COPPER COMPOUNDS
CRYSTAL STRUCTURE
IONS
MECHANICAL PROPERTIES
OXIDES
OXYGEN COMPOUNDS
POINT DEFECTS
QUASI PARTICLES
SPECTRA
TENSILE PROPERTIES
TRANSITION ELEMENT COMPOUNDS
YTTRIUM COMPOUNDS
360202* - Ceramics
Cermets
& Refractories- Structure & Phase Studies