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Theory of large-scale electronic structure calculation and nanostructures formed in silicon cleavage simulation: surface reconstruction, step and bending

Published online by Cambridge University Press:  01 February 2011

Takeo Hoshi
Affiliation:
Department of Applied Physics, University of Tokyo, Hongo, Bunkyo-ku, Tokyo, Japan. CREST, JST, Motomachi, Kawaguchi-shi, Saitama, Japan.
Yusuke Iguchi
Affiliation:
Department of Applied Physics, University of Tokyo, Hongo, Bunkyo-ku, Tokyo, Japan.
Takeo Fujiwara
Affiliation:
Department of Applied Physics, University of Tokyo, Hongo, Bunkyo-ku, Tokyo, Japan. CREST, JST, Motomachi, Kawaguchi-shi, Saitama, Japan.
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Abstract

Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state and (ii) Krylov subspace. Test calculations are done with upto 106 atoms using a standard workstation. As a practical nanoscale calculation, the 10 nm scale structure in cleavage process of silicon is investigated. Discussions are focused mainly on the stable (experimentally observed) (111)-(2 × 1) cleavage process. Surface reconstruction and step formation are observed and compared with experiments. These processes are analyzed by the quantum mechanical freedoms of electron system, such as the local density of states (LDOS). We also observed the bending of cleavage plane into the (111) plane from other planes, which is a direct evidence of the stability of the (111) cleavage mode. Finally, several common aspects between cleavage and other phenomena are discussed from a general viewpoint of 10 nm scale structure.

Type
Research Article
Copyright
Copyright © Materials Research Society 2005

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