Quantum chemical study on surface reconstruction of Si(100)

Masanori Miura, Yuuichi Orimoto, Koji Yamada, Yuriko Aoki

    Research output: Contribution to conferencePaperpeer-review


    It is well known that Si atoms composing a Si(100) surface form a dimerized structure to stabilize the surface. This phenomenon is regarded as the Peierls instability that is generally found in polyacetylene. However, from the standpoint of the molecular orbital theory, there is few method to describe the Peierls instability efficiently for huge systems. We develop an efficient method to calculate the structural distortion on Si(100) surface and discuss the accuracy and efficiency of this method by comparing the result with the direct ab initio MO method.

    Original languageEnglish
    Number of pages1
    Publication statusPublished - 2005
    Event54th SPSJ Annual Meeting 2005 - Yokohama, Japan
    Duration: May 25 2005May 27 2005


    Other54th SPSJ Annual Meeting 2005

    All Science Journal Classification (ASJC) codes

    • Engineering(all)


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