Quantum chemical study on surface reconstruction of Si(100)

Masanori Miura; Yuuichi Orimoto; Koji Yamada; Yuriko Aoki

Quantum chemical study on surface reconstruction of Si(100)

Masanori Miura, Yuuichi Orimoto, Koji Yamada, Yuriko Aoki

Research output: Contribution to conference › Paper › peer-review

Abstract

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 language	English
Pages	943
Number of pages	1
Publication status	Published - 2005
Event	54th SPSJ Annual Meeting 2005 - Yokohama, Japan Duration: May 25 2005 → May 27 2005

Other

Other	54th SPSJ Annual Meeting 2005
Country/Territory	Japan
City	Yokohama
Period	5/25/05 → 5/27/05

All Science Journal Classification (ASJC) codes

Engineering(all)

Cite this

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title = "Quantum chemical study on surface reconstruction of Si(100)",

abstract = "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.",

author = "Masanori Miura and Yuuichi Orimoto and Koji Yamada and Yuriko Aoki",

year = "2005",

language = "English",

pages = "943",

note = "54th SPSJ Annual Meeting 2005 ; Conference date: 25-05-2005 Through 27-05-2005",

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TY - CONF

T1 - Quantum chemical study on surface reconstruction of Si(100)

AU - Miura, Masanori

AU - Orimoto, Yuuichi

AU - Yamada, Koji

AU - Aoki, Yuriko

PY - 2005

Y1 - 2005

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=33645643164&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33645643164&partnerID=8YFLogxK

M3 - Paper

AN - SCOPUS:33645643164

SP - 943

T2 - 54th SPSJ Annual Meeting 2005

Y2 - 25 May 2005 through 27 May 2005

ER -

Quantum chemical study on surface reconstruction of Si(100)

Abstract

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All Science Journal Classification (ASJC) codes

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