@inproceedings{e1161d903761462b88dc6639a6fd6420,
title = "Role of the ionicity in defect formation in Hf-based dielectrics",
abstract = "Ionicity has been raised as an important factor in discussing defect formation in Hf-based oxides. It has been elucidated from our first-principles calculations, that the stability of defects is dominated by Coulomb interactions between charged defects and surrounding ions. For instance, the formation energy of positively charged oxygen vacancies (Vo+2) is markedly decreased when they are coupled with substitutional N atoms at O sites, as the nominal charges of N3- are negatively greater than those of the oxygen ions O2-. Our computational results have further revealed that the ionic character of Hf causes generation of a low-lying Si dangling bond level in Si doped HfSiOx. These results suggest that one must take into account the ionicity of the Hf-based compounds, which possess totally different properties from the conventional gate insulator SiO2 in terms of defect formation.",
author = "N. Umezawa and K. Shiraishi and S. Miyazaki and A. Uedono and Y. Akasaka and S. Inumiya and A. Oshiyama and R. Hasunuma and K. Yamabe and H. Momida and T. Ohno and K. Ohmori and T. Chikyow and Y. Nara and K. Yamada",
year = "2007",
doi = "10.1149/1.2779561",
language = "English",
isbn = "9781566775700",
series = "ECS Transactions",
publisher = "Electrochemical Society Inc.",
number = "4",
pages = "199--211",
booktitle = "ECS Transactions - 5th International Symposium on High Dielectric Constant Materials and Gate Stacks",
edition = "4",
note = "5th International Symposium on High Dielectric Constant Materials and Gate Stacks - 212th ECS Meeting ; Conference date: 08-10-2007 Through 10-10-2007",
}