Density-functional analysis on vacancy orbital and its elastic response of silicon

Takafumi Ogawa, Kenji Tsuruta, Hiroshi Iyetomi, Hiroshi Y. Kaneta, Terutaka Goto

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Citations (Scopus)

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.

Original languageEnglish
Title of host publicationReliability and Materials Issues of Semiconductor Optical and Electrical Devices and Materials
Pages213-218
Number of pages6
Publication statusPublished - Nov 5 2010
Event2009 MRS Fall Meeting - Boston, MA, United States
Duration: Nov 30 2009Dec 4 2009

Publication series

NameMaterials Research Society Symposium Proceedings
Volume1195
ISSN (Print)0272-9172

Other

Other2009 MRS Fall Meeting
CountryUnited States
CityBoston, MA
Period11/30/0912/4/09

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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  • Cite this

    Ogawa, T., Tsuruta, K., Iyetomi, H., Kaneta, H. Y., & Goto, T. (2010). Density-functional analysis on vacancy orbital and its elastic response of silicon. In Reliability and Materials Issues of Semiconductor Optical and Electrical Devices and Materials (pp. 213-218). (Materials Research Society Symposium Proceedings; Vol. 1195).