用大尺度和从头算电子结构理论进行的分级研究-- Si和Ge解理和台阶（111）-2x1表面--
A hierarchical research by large-scale and ab initio electronic structure theories -- Si and Ge cleavage and stepped (111)-2x1 surfaces --
摘要：
采用密度泛函理论和平面波理论对大尺度（N阶）电子结构理论（T. Hoshi，Y. Iguchi和T. Fujiwara，Phys.Rev.B72（2005）075323）。目前的从头计算证实了预测的阶梯结构和它的偏置依赖的STM图像。此外，两个（Meta）稳定的台阶边缘结构的发现和比较。同时也对Ge（111）-2x1面进行了研究，以建立元素间的共识。本研究表明了大规模和从头算电子结构理论之间分层研究的普遍重要性。
英文摘要：
The ab initio calculation with the density functional theory and plane-wave bases is carried out for stepped Si(111)-2x1 surfaces that were predicted in a cleavage simulation by the large-scale (order-N) electronic structure theory (T. Hoshi, Y. Iguchi and T. Fujiwara, Phys. Rev. B72 (2005) 075323). The present ab initio calculation confirms the predicted stepped structure and its bias-dependent STM image. Moreover, two (meta)stable step-edge structures are found and compared. The investigation is carried out also for Ge(111)-2x1 surfaces, so as to construct a common understanding among elements. The present study demonstrates the general importance of the hierarchical research between large-scale and ab initio electronic structure theories.
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