✦ LIBER ✦

Role of water on the stability of oxygen vacancies in ZrO2: An ab initio based study

✍ Scribed by B. Malki; O. Le Bacq; A. Pasturel

Book ID: 113731945
Publisher: Elsevier Science
Year: 2012
Tongue: English
Weight: 245 KB
Volume: 429
Category: Article
ISSN: 0022-3115
DOI: 10.1016/j.jnucmat.2012.05.030

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Structure and stability of oxygen vacanc

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

✍ Gianfranco Pacchioni; Paolo Pescarmona 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 471 KB

An ab initio study of oxygen vacancies a

An ab initio study of oxygen vacancies and doping process of Nb and Cr atoms on TiO2 (110) surface models

✍ J. R. Sambrano; J. Andrés; A. Beltrán; F. R. Sensato; E. R. Leite; F. M. L. G. S 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 193 KB 👁 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 Ž . basis set, developed by Huzinaga et al., to represent the a

Ab initio study of the electronic states

Ab initio study of the electronic states induced by oxygen vacancies in rutile and anatase

✍ Mattioli, G.; Filippone, F.; Alippi, P.; Amore Bonapasta, A. 📂 Article 📅 2008 🏛 The American Physical Society 🌐 English ⚖ 389 KB

Role of Conjugation in the Stabilities a

Role of Conjugation in the Stabilities and Rotational Barriers of Formamide and Thioformamide. An ab Initio Valence-Bond Study

✍ Lauvergnat, David; Hiberty, Philippe C. 📂 Article 📅 1997 🏛 American Chemical Society 🌐 English ⚖ 182 KB

The role of minor alloying elements on t

The role of minor alloying elements on the stability and dispersion of yttria nanoclusters in nanostructured ferritic alloys: An ab initio study

✍ D. Murali; B.K. Panigrahi; M.C. Valsakumar; Sharat Chandra; C.S. Sundar; Baldev 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 441 KB

On the role of the active site helix in

On the role of the active site helix in papain, an AB initio molecular orbital study

✍ P.Th. van Duijnen; B.Th. Thole; W.G.J. Hol 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 594 KB