Ab initio study of rumpled relaxation and core-level shift of barium titanate surface

The rumpled relaxation and the core-level shift of full-relaxed BaTiO 3 (0 0 1) surface have been investigated by first-principles calculation. Based on the work function and the electric-field gradient, the right size of vacuum and the slab have been evaluated. The large displacements of ions devia...

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Veröffentlicht in:	Surface science 2007-03, Vol.601 (5), p.1345-1350
Hauptverfasser:	Cai, Meng-Qiu, Liu, Ji-Cheng, Yang, Guo-Wei, Tan, Xin, Cao, Yun-Lun, Hu, Wang-Yu, Wang, Ling-Ling, Wang, Yan-Guo
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Cross-disciplinary physics: materials science rheology Density functional calculations Exact sciences and technology Physics Surface electronic phenomena (work functions, surface potential, surface states, etc.) Surface roughening
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