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First-principles study of the (1 1 0) polar surface of cubic PbTiO3

โœ Scribed by Jian-Min Zhang; Qing Pang; Ke-Wei Xu; Vincent Ji


Book ID
116375257
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
327 KB
Volume
44
Category
Article
ISSN
0927-0256

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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