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

Technical Report · Thu Jan 24 04:00:00 EST 1991

DOI:https://doi.org/10.2172/5834303· OSTI ID:5834303

Ching, Wai-Yim

This progress report summarizes the accomplishment of the DOE-support research program at the University of Missouri-Kansas City for the period July 1, 1991--June 30, 1992. This is the second year of a three-year renewal. The major accomplishments for the year are: (a) Initiation of fundamental studies on the electronic properties of C{sub 60} and related crystals; (b) study of electronic structures and optical properties of several important ceramic crystals, especially on AlN, SiO{sub 2} and Al{sub 2}O{sub 3}; (c) first-principles calculation of total energies and structural phase transitions in oxides, nitrides, and borides; (d) theory of magnetism in Nd{sub 2}Fe{sub 14}B permanent magnetic alloy. The major focus for the next year's effort will be on the following areas: (1) Continuation of the fundamental studies on the buckminsterfullerene system with particular emphasis on the alkali-doped superconducting fullerides. (2) Fundamental studies on the structure and properties of Boron and B-related compounds. (3) Basic studies on the structural and electronic properties of metallic glasses with particular emphasis on the magnetic glasses. (4) Further development of the first-principles OLCAO method for applications to super-complex systems.

• Research Organization: Missouri Univ., Kansas City, MO (United States)
• Sponsoring Organization: DOE; USDOE, Washington, DC (United States)
• DOE Contract Number: FG02-84ER45170
• OSTI ID: 5834303
• Report Number(s): DOE/ER/45170-8; ON: DE92008739
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360204* -- Ceramics
Cermets
& Refractories-- Physical Properties
360606 -- Other Materials-- Physical Properties-- (1992-)
ALLOYS
ALUMINIUM COMPOUNDS
ALUMINIUM NITRIDES
ALUMINIUM OXIDES
BORON ALLOYS
CARBON
CERAMICS
CHALCOGENIDES
CRYSTALS
DOCUMENT TYPES
ELECTRONIC STRUCTURE
ELEMENTS
FULLERENES
IRON ALLOYS
IRON BASE ALLOYS
MAGNETISM
METALLIC GLASSES
NEODYMIUM ALLOYS
NITRIDES
NITROGEN COMPOUNDS
NONMETALS
OPTICAL PROPERTIES
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
PNICTIDES
PROGRESS REPORT
RARE EARTH ALLOYS
SILICON COMPOUNDS
SILICON OXIDES