Abstract
Theoretical simulations using Density Functional Theory (DFT) within ab initio total-energy and molecular-dynamics method have been performed for several oxynitride materials. Examples dealt with are compounds in the Ta-O-N, Si-ON and Al-O-N systems. Random or partially ordered distributions of the oxygen and nitrogen ions as well as other structural defects can be predicated very well by these methods. Local structure relaxation and its influence on the electronic properties are addressed.
Original language | English |
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Title of host publication | Proceedings the 7th conference and exhibition of the European Ceramic Society, Brugge, Belgium, September 9 - 13, 2001, seventh ECerS / EURO Ceramics VII. Organized by the Belgian Ceramic Society on behalf of the European Ceramic Society |
Place of Publication | Uetikon-Zürich |
Publisher | Trans Tech Publications |
Pages | 1149-1152 |
Number of pages | 4 |
DOIs | |
Publication status | Published - 2002 |
Event | 7th Conference and Exhibition of the European Ceramic Society (ECerS 2001), September 9-13, 2001, Brugge, Belgium - Brugge, Belgium Duration: 9 Sep 2001 → 13 Sep 2001 |
Publication series
Name | Key Engineering Materials |
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Volume | 206-213 |
ISSN (Print) | 1013-9826 |
Conference
Conference | 7th Conference and Exhibition of the European Ceramic Society (ECerS 2001), September 9-13, 2001, Brugge, Belgium |
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Abbreviated title | ECerS 2001 |
Country | Belgium |
City | Brugge |
Period | 9/09/01 → 13/09/01 |
Keywords
- Crystal structure
- Electronic properties
- First-principles calculations
- Oxynitrides