@inproceedings{51c3e45673aa4abe8a89ec9e3c41f00e,
title = "Application of first-principles methods for the calculation of the crystal and electronic structure of oxynitrides",
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.",
keywords = "Crystal structure, Electronic properties, First-principles calculations, Oxynitrides",
author = "C.M. Fang and R. Metselaar and H.T.J.M. Hintzen and \{With, de\}, G.",
year = "2002",
doi = "10.4028/www.scientific.net/KEM.206-213.1149",
language = "English",
series = "Key Engineering Materials",
publisher = "Trans Tech Publications",
pages = "1149--1152",
booktitle = "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",
address = "Germany",
note = "7th Conference and Exhibition of the European Ceramic Society (ECerS 2001), September 9-13, 2001, Brugge, Belgium, ECerS 2001 ; Conference date: 09-09-2001 Through 13-09-2001",
}