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Title: Theoretical studies on the electronic structure and properties of complex ceramic crystals and glasses. Annual progress report, July 1, 1991--June 30, 1992

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.
Authors:
Publication Date:
OSTI Identifier:
10126815
Report Number(s):
DOE/ER/45170--8
ON: DE92008739
DOE Contract Number:
FG02-84ER45170
Resource Type:
Technical Report
Resource Relation:
Other Information: PBD: 24 Jan 1991
Research Org:
Missouri Univ., Kansas City, MO (United States)
Sponsoring Org:
USDOE, Washington, DC (United States)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; CERAMICS; ELECTRONIC STRUCTURE; OPTICAL PROPERTIES; METALLIC GLASSES; PROGRESS REPORT; CRYSTALS; ALUMINIUM NITRIDES; SILICON OXIDES; ALUMINIUM OXIDES; MAGNETISM; IRON BASE ALLOYS; NEODYMIUM ALLOYS; BORON ALLOYS; FULLERENES 360204; 360606; PHYSICAL PROPERTIES; PHYSICAL PROPERTIES