Structural relaxation and longitudinal dipole moment of SrTiO3(001)(1×1) surfaces
學年 89
學期 1
出版(發表)日期 2000-10-01
作品名稱 Structural relaxation and longitudinal dipole moment of SrTiO3(001)(1×1) surfaces
作品名稱(其他語言)
著者 Cheng, C.; Kunc, K. ; Lee, M. H.
單位 淡江大學物理學系
出版者 College Park: American Physical Society
著錄名稱、卷期、頁數 Physical Review B (Condensed Matter and Materials Physics) 62(15), pp.10409-10418
摘要 First-principles calculations are employed to study SrTiO3(001) (1×1) surfaces with both SrO and TiO2 termination. A detailed geometry of the relaxed systems, surface energy, and the individual relaxation energies of the two types of surface are obtained. The longitudinal surface dipole moments are derived from variation of the macroscopic electrostatic potential along the surface normal direction. Pseudopotential–plane-wave calculations are performed in the slab geometry, on both symmetric and asymmetric slabs; the merits and the limits of the latter geometry are discussed.
關鍵字
語言 en
ISSN 1098-0121
期刊性質 國外
收錄於 SCI
產學合作
通訊作者
審稿制度
國別 USA
公開徵稿
出版型式 紙本
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