Theoretical studies on the electronic structure and properties of complex ceramic crystals and glasses [electronic resource].
- Published
- Washington, D.C : United States. Dept. of Energy. Office of Energy Research, 1991.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy. - Physical Description
- Pages: (9 pages) : digital, PDF file
- Additional Creators
- United States. Department of Energy. Office of Energy Research and United States. Department of Energy. Office of Scientific and Technical Information
Access Online
- Restrictions on Access
- Free-to-read Unrestricted online access
- Summary
- 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 Y₂O₃, Al₂O₃, MgO, MgAl₂O₄, ZrO₂,V₂O₃, V₂O₅ and all polycrystalline forms of SiO₂; 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 SiO₂, ZrO₂, and Si₃N₄; 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.
- Report Numbers
- E 1.99:doe/er/45170-7
doe/er/45170-7 - Subject(s)
- Other Subject(s)
- Ceramics
- Electronic Structure
- Optical Properties
- Crystals
- Aluminium Oxides
- Glass
- High-Tc Superconductors
- Intermetallic Compounds
- Magnesium Oxides
- Metallic Glasses
- Phase Transformations
- Progress Report
- Silicon Nitrides
- Silicon Oxides
- Vanadium Oxides
- Yttrium Oxides
- Zirconium Oxides
- Alkaline Earth Metal Compounds
- Alloys
- Aluminium Compounds
- Chalcogenides
- Document Types
- Magnesium Compounds
- Nitrides
- Nitrogen Compounds
- Oxides
- Oxygen Compounds
- Physical Properties
- Pnictides
- Silicon Compounds
- Superconductors
- Transition Element Compounds
- Vanadium Compounds
- Yttrium Compounds
- Zirconium Compounds
- Note
- Published through SciTech Connect.
01/10/1991.
"doe/er/45170-7"
"DE91006814"
Ching, Wai-Yim.
Missouri Univ., Kansas City, MO (USA) - Funding Information
- FG02-84ER45170
View MARC record | catkey: 14460132