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- W2123110227 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." @default.
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- W2123110227 date "2019-12-19" @default.
- W2123110227 modified "2023-09-23" @default.
- W2123110227 title "Role of the Ionicity in Defect Formation in Hf-Based Dielectrics" @default.
- W2123110227 doi "https://doi.org/10.1149/1.2779561" @default.
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