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Density-Functional Analysis on Vacancy Orbital and its Elastic Response of Silicon

Published online by Cambridge University Press:  31 January 2011

Takafumi Ogawa ,
Kenji Tsuruta ,
Hiroshi Iyetomi ,
Hiroshi Yamada Kaneta  and
Terutaka Goto
Takafumi Ogawa
Affiliation:
ogawa@phys.sc.niigata-u.ac.jp, Niigata University, Graduate school of science and technology, Niigata, Japan
Kenji Tsuruta
Affiliation:
tsuruta@elec.okayama-u.ac.jp, Okayama University, Graduate school of natural science and technology, Okayama, Japan
Hiroshi Iyetomi
Affiliation:
hiyetomi@sc.niigata-u.ac.jp, Niigata University, Graduate school of science and technology, Niigata, Japan
Hiroshi Yamada Kaneta
Affiliation:
kaneta.hiroshi@phys.sc.niigata-u.ac.jp, Niigata University, Graduate school of science and technology, Niigata, Japan
Terutaka Goto
Affiliation:
goto@phys.sc.niigata-u.ac.jp, Niigata University, Graduate school of science and technology, Niigata, Japan
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Abstract

Recent experiments on ultrasonic measurements of non-doped and boron-doped silicon indicate that vacancies in crystalline silicon can be detected through the elastic softening at low temperature. This is attributed to enhanced response of electronic quadrupole localized at the vacancies to the elastic strain. In the present work, the electronic quadrupole moment of the vacancy orbital in silicon and their strain susceptibility are evaluated quantitatively by using the density-functional method. We show the orbital of gap state is localized around vacancy but extended over several neighbors. The effect of applied magnetic field on the vacancy orbital and its multipole structures are also investigated. We find that the results obtained from these calculations are consistent with the ultrasonic experiments.

Keywords

defectssimulationSi
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1195: Symposium B – Rellliability and Materials Issues of Semiconductor Optical and Electrical Devices and Materials , 2009 , 1195-B08-11
Copyright
Copyright © Materials Research Society 2010

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