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First-principles study of CaTiO3 oxygen-vacancies (0 0 1) surface

โœ Scribed by Hanying Wang; Guozhang Wang; Xiumei Wei; Jie Cui


Book ID
116834130
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
635 KB
Volume
407
Category
Article
ISSN
0921-4526

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First-principles study of the (0 0&
โœ Jie Cui; Wei Liu ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 376 KB

The BiO and AlO 2 terminations have been constructed for the BiAlO 3 (0 0 1) surface. The cleavage and surface energies, surface relaxation and surface electronic structure have been calculated for the two types of (0 0 1) terminations using first principle plane waves ultrasoft pseudopotential meth