Theoretical studies on the electronic structure and properties of complex ceramic crystals and glasses

Technical Report · Thu Jan 10 04:00:00 EST 1991

DOI:https://doi.org/10.2172/6290339· OSTI ID:6290339

Ching, Wai-Yim

This progress report summarizes the research activities for the period July 1, 1990--June 30, 1991, the first year of a three-year renewal. The major accomplishments for the current year are: study of electronic structures and optical properties of several important ceramic crystals such as Y{sub 2}O{sub 3}, Al{sub 2}O{sub 3}, MgO, MgAl{sub 2}O{sub 4}, ZrO{sub 2},V{sub 2}O{sub 3}, V{sub 2}O{sub 5} and all polycrystalline forms of SiO{sub 2}; theoretical study on superconducting oxides; first-principles calculation of total energies and structural phase transitions in oxides and nitrides; basic study on metallic glasses including calculation of transport properties; and theory of rare-earth and transition metal compounds. The major thrust for the next year's effort will be concentrating on the following: continuation of electronic and optical studies of important ceramic systems. Particular emphasis will be on the total energy calculations on complex crystals such as various polymorphic forms of SiO{sub 2}, ZrO{sub 2}, and Si{sub 3}N{sub 4}; fundamental studies on the structure and properties of different phases of Boron and B-related compounds; and further development of the OLCAO method such as application of self-interaction correction to wide gap insulators, spin-polarized calculations on the magnetic glasses and extraction of effective interatomic pair potentials for simulational studies.

• Research Organization: Missouri Univ., Kansas City, MO (USA)
• Sponsoring Organization: DOE/ER
• DOE Contract Number: FG02-84ER45170
• OSTI ID: 6290339
• Report Number(s): DOE/ER/45170-7; ON: DE91006814
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360204* -- Ceramics
Cermets
& Refractories-- Physical Properties
ALKALINE EARTH METAL COMPOUNDS
ALLOYS
ALUMINIUM COMPOUNDS
ALUMINIUM OXIDES
CERAMICS
CHALCOGENIDES
CRYSTALS
DOCUMENT TYPES
ELECTRONIC STRUCTURE
GLASS
HIGH-TC SUPERCONDUCTORS
INTERMETALLIC COMPOUNDS
MAGNESIUM COMPOUNDS
MAGNESIUM OXIDES
METALLIC GLASSES
NITRIDES
NITROGEN COMPOUNDS
OPTICAL PROPERTIES
OXIDES
OXYGEN COMPOUNDS
PHASE TRANSFORMATIONS
PHYSICAL PROPERTIES
PNICTIDES
PROGRESS REPORT
SILICON COMPOUNDS
SILICON NITRIDES
SILICON OXIDES
SUPERCONDUCTORS
TRANSITION ELEMENT COMPOUNDS
VANADIUM COMPOUNDS
VANADIUM OXIDES
YTTRIUM COMPOUNDS
YTTRIUM OXIDES
ZIRCONIUM COMPOUNDS
ZIRCONIUM OXIDES