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    題名: Structural relaxation and longitudinal dipole moment of SrTiO3(001)(1×1) surfaces
    作者: Cheng, C.;Kunc, K.;Lee, M. H.
    貢獻者: 淡江大學物理學系
    日期: 2000-10
    上傳時間: 2013-07-09 15:20:46 (UTC+8)
    出版者: College Park: American Physical Society
    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.
    關聯: Physical Review B (Condensed Matter and Materials Physics) 62(15), pp.10409-10418
    DOI: 10.1103/PhysRevB.62.10409
    顯示於類別:[物理學系暨研究所] 期刊論文


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