Theoretical studies of the electronic properties of ceramic materials
Abstract
The first-principles orthogonalized linear combination of atomic orbitals (OLCAO) method for electronic structure studies has been applied to a variety of complex inorganic crystals. The theory and the practice of the OLCAO method in the local density approximation are discussed in detail. Recent progress in the study of electronic and optical properties of a large list of ceramic systems are summarized. Eight selected topics on different ceramic crystals focusing on specific points of interest are presented as examples. The materials discussed are AlN, Cu2O, beta-Si3N4, Y2O3, LiB3O5, ferroelectric crystals, Fe-B compounds, and the YBa2Cu3O7 superconductor.
- Publication:
-
American Ceramic Society Journal
- Pub Date:
- November 1990
- Bibcode:
- 1990ACSJ...73.3135C
- Keywords:
-
- Atomic Structure;
- Ceramics;
- Electron Orbitals;
- Electron States;
- Inorganic Materials;
- Optical Properties;
- Aluminum Nitrides;
- Band Structure Of Solids;
- Barium Oxides;
- Charge Distribution;
- Copper Oxides;
- High Temperature Superconductors;
- Lithium Borates;
- Mixed Oxides;
- Positron Annihilation;
- Silicon Nitrides;
- Yttrium Oxides;
- Solid-State Physics