Quantum chemical study on surface reconstruction of Si(100)

Masanori Miura, Yuuichi Orimoto, Koji Yamada, Yuriko Aoki

Research output: Contribution to conferencePaper


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 - Dec 1 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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    Miura, M., Orimoto, Y., Yamada, K., & Aoki, Y. (2005). Quantum chemical study on surface reconstruction of Si(100). Paper presented at 54th SPSJ Annual Meeting 2005, Yokohama, Japan.