Published 1991
| Version v1
Book
Molecular calculations of interplanar electronic interactions in a YBaCu2O6+δ cluster as a function of the oxygen concentration
- 1. Universidad Nacional Autonoma de Mexico, Mexico City (Mexico)
- 2. Universidad Nacional Autonoma de Mexico, Mexico City (Mexico). Inst. de Investigaciones en Materiales
Description
In this paper molecular ab initio SCF calculations on a cluster formed by Y, Cu(2)-(2)-O(3) plane, Ba-O(1) plane and Cu(1)-O(4) chains are reported. The computations were performed for five different sets of lattice parameters of YBACu2O6+δ. Each of these sets correspond to a values of the oxygen stoichiometry. Mulliken population analysis results show a charge transfer to the Cu(2)-O(2)-O(3) plane when the oxygen stoichiometry is increased from six to seven
Additional details
Publishing Information
- Publisher
- Materials Research Society.
- Imprint Place
- Pittsburgh, PA (United States)
- ISBN
- 1-55899-101-8
- Imprint Title
- Defects in materials
- Imprint Pagination
- 909 p.
- Journal Page Range
- p. 905-909.
Conference
- Title
- Fall meeting of the Materials Research Society (MRS).
- Dates
- 24 Nov - 1 Dec 1990.
- Place
- Boston, MA (United States).
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 23041976
- Subject category
- S36: MATERIALS SCIENCE;
- Resource subtype / Literary indicator
- Conference
- Descriptors DEI
- BARIUM OXIDES; CHARGE TRANSPORT; COPPER OXIDES; LATTICE PARAMETERS; OXYGEN; PARTICLE INTERACTIONS; STOICHIOMETRY; STRUCTURAL CHEMICAL ANALYSIS; YTTRIUM OXIDES
- Descriptors DEC
- ALKALINE EARTH METAL COMPOUNDS; BARIUM COMPOUNDS; CHALCOGENIDES; COPPER COMPOUNDS; ELEMENTS; INTERACTIONS; NONMETALS; OXIDES; OXYGEN COMPOUNDS; TRANSITION ELEMENT COMPOUNDS; YTTRIUM COMPOUNDS
Optional Information
- Secondary number(s)
- CONF-901105--.