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Conjugate-Gradient Total-Energy Minimization: Defects in Silicon

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Interatomic Potential and Structural Stability

Part of the book series: Springer Series in Solid-State Sciences ((SSSOL,volume 114))

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Abstract

We present the first-principles total-energy electronic-structure calculations for point defects in Si within the local density approximation. The highly efficient conjugate-gradient minimization technique is combined with the norm-conserving pseudo-potential momentum-space formalism, and enables us to perform large-scale calculations containing up to 216 atoms in a unit cell. The results provide rich information about the microscopic origins of the structural and electronic properties of defects in Si.

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Author information

Authors and Affiliations

  1. Microelectronics Research Laboratories, NEC Corporation, 34 Miyukigaoka, Tsukuba 305, Japan

    A. Oshiyama & O. Sugino

  2. NEC Scientific Information System Developement, Ltd., 34 Miyukigaoka, Tsukuba 305, Japan

    M. Saito

Authors
  1. A. Oshiyama
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  2. O. Sugino
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  3. M. Saito
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Editor information

Editors and Affiliations

  1. Institute for Solid State Physics, The University of Tokyo, Roppongi, Minato-ku, Tokyo 106, Japan

    Kiyoyuki Terakura

  2. Department of Physics, Nara Medical University, Kashihara, Nara 634, Japan

    Hisazumi Akai

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© 1993 Springer-Verlag Berlin Heidelberg

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Oshiyama, A., Sugino, O., Saito, M. (1993). Conjugate-Gradient Total-Energy Minimization: Defects in Silicon. In: Terakura, K., Akai, H. (eds) Interatomic Potential and Structural Stability. Springer Series in Solid-State Sciences, vol 114. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-84968-8_7

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  • DOI: https://doi.org/10.1007/978-3-642-84968-8_7

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-84970-1

  • Online ISBN: 978-3-642-84968-8

  • eBook Packages: Springer Book Archive

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