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Author Hoshi, Takeo ♦ Tanikawa, Masakazu ♦ Ishii, Akira
Source arXiv.org
Content type Text
File Format PDF
Date of Submission 2009-12-25
Language English
Subject Domain (in DDC) Computer science, information & general works ♦ Natural sciences & mathematics ♦ Physics
Subject Keyword Condensed Matter - Materials Science ♦ physics:cond-mat
Abstract 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.
Educational Use Research
Learning Resource Type Article
Page Count 5


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