First-principles study of the (0 0&
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Jie Cui; Wei Liu
📂
Article
📅
2010
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Elsevier Science
🌐
English
⚖ 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