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Structure and stability of oxygen vacancies on sub-surface, terraces, and low-coordinated surface sites of MgO:: an ab initio study

✍ Scribed by Gianfranco Pacchioni; Paolo Pescarmona


Book ID
117218758
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
471 KB
Volume
412-413
Category
Article
ISSN
0039-6028

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An ab initio study of oxygen vacancies a
✍ J. R. Sambrano; J. AndrΓ©s; A. BeltrΓ‘n; F. R. Sensato; E. R. Leite; F. M. L. G. S πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 193 KB πŸ‘ 2 views

We theoretically investigated how the formation of oxygen vacancies and the addition of niobium and chromium atoms as dopants modify the varistor properties of TiO . The calculations were carried out at the HF level using a contracted 2 Ε½ . basis set, developed by Huzinaga et al., to represent the a