Application of first-principles methods for the calculation of the crystal and electronic structure of oxynitrides

C.M. Fang, R. Metselaar, H.T.J.M. Hintzen, G. With, de

Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

2 Citations (Scopus)

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 languageEnglish
Title of host publicationProceedings 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 PublicationUetikon-Zürich
PublisherTrans Tech Publications
Pages1149-1152
Number of pages4
DOIs
Publication statusPublished - 2002
Event7th Conference and Exhibition of the European Ceramic Society (ECerS 2001), September 9-13, 2001, Brugge, Belgium - Brugge, Belgium
Duration: 9 Sep 200113 Sep 2001

Publication series

NameKey Engineering Materials
Volume206-213
ISSN (Print)1013-9826

Conference

Conference7th Conference and Exhibition of the European Ceramic Society (ECerS 2001), September 9-13, 2001, Brugge, Belgium
Abbreviated titleECerS 2001
CountryBelgium
CityBrugge
Period9/09/0113/09/01

Keywords

  • Crystal structure
  • Electronic properties
  • First-principles calculations
  • Oxynitrides

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