Energy structure, chemical bonding, and spectroscopic properties of zirconium dioxide

Journal Article · Thu Jan 01 04:00:00 EST 1987 · J. Struct. Chem. (Engl. Transl.); (United States)

DOI:https://doi.org/10.1007/BF00753997· OSTI ID:5794247

Freidman, S P; Khodos, M Ya; Krivosheev, N V; Gubanov, V A

Calculations of the electronic structure of small clusters have been carried out by the nonempirical discrete-variation method with the Gunnarsson-Lund-qvist exchange-correlation potential for the cubic, tetragonal, and monoclinic modifications of the zirconium dioxide. The influence of vacancies in cubic ZrO/sub 2/ on the energy spectrum and the optical characteristics of ZrO/sub 2/ has been investigated. The results have been compared with the x-ray photoelectron and ZrL..beta../sub 2,15/ x-ray emission spectra of thin films of zirconium dioxide with the cubic structure.

• Research Organization: Institute of Chemistry, Sverdlovsk, USSR
• OSTI ID: 5794247
• Journal Information: J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 27:4; ISSN JSTCA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
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& Refractories-- Structure & Phase Studies
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
BINDING ENERGY
CHALCOGENIDES
CONFIGURATION INTERACTION
CORRELATIONS
CRYSTAL DEFECTS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTAL-PHASE TRANSFORMATIONS
CUBIC LATTICES
ELECTRON CORRELATION
ELECTRON SPECTROSCOPY
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
ENERGY
ENERGY SPECTRA
FILMS
HARTREE-FOCK METHOD
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
MONOCLINIC LATTICES
OXIDES
OXYGEN COMPOUNDS
PHASE TRANSFORMATIONS
PHOTOELECTRON SPECTROSCOPY
POINT DEFECTS
QUANTUM MECHANICS
SELF-CONSISTENT FIELD
SLATER METHOD
SPECTRA
SPECTROSCOPY
STOICHIOMETRY
TETRAGONAL LATTICES
THIN FILMS
TRANSITION ELEMENT COMPOUNDS
VACANCIES
X-RAY SPECTRA
ZIRCONIUM COMPOUNDS
ZIRCONIUM OXIDES