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Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model

Publication ,  Journal Article
Bernstein, N; Mehl, M; Papaconstantopoulos, D; Papanicolaou, N
Published in: Physical Review B - Condensed Matter and Materials Physics
January 1, 2000

We present calculations of energetic, electronic, and vibrational properties of silicon using a nonorthogonal tight-binding (TB) model derived to fit accurately first-principles calculations. Although it was fit only to a few high-symmetry bulk structures, the model can be successfully used to compute the energies and structures of a wide range of configurations. These include phonon frequencies at high-symmetry points, bulk point defects such as vacancies and interstitials, and surface reconstructions. The TB parametrization reproduces experimental measurements and ab initio calculations well, indicating that it describes faithfully the underlying physics of bonding in silicon. We apply this model to the study of finite temperature vibrational properties of crystalline silicon and the electronic structure of amorphous systems that are too large to be practically simulated with ab initio methods. © 2000 The American Physical Society.

Duke Scholars

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

January 1, 2000

Volume

62

Issue

7

Start / End Page

4477 / 4487

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Chicago
ICMJE
MLA
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Bernstein, N., Mehl, M., Papaconstantopoulos, D., & Papanicolaou, N. (2000). Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model. Physical Review B - Condensed Matter and Materials Physics, 62(7), 4477–4487. https://doi.org/10.1103/PhysRevB.62.4477
Bernstein, N., M. Mehl, D. Papaconstantopoulos, and N. Papanicolaou. “Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model.” Physical Review B - Condensed Matter and Materials Physics 62, no. 7 (January 1, 2000): 4477–87. https://doi.org/10.1103/PhysRevB.62.4477.
Bernstein N, Mehl M, Papaconstantopoulos D, Papanicolaou N. Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model. Physical Review B - Condensed Matter and Materials Physics. 2000 Jan 1;62(7):4477–87.
Bernstein, N., et al. “Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model.” Physical Review B - Condensed Matter and Materials Physics, vol. 62, no. 7, Jan. 2000, pp. 4477–87. Scopus, doi:10.1103/PhysRevB.62.4477.
Bernstein N, Mehl M, Papaconstantopoulos D, Papanicolaou N. Energetic, vibrational, and electronic properties of silicon using a nonorthogonal tight-binding model. Physical Review B - Condensed Matter and Materials Physics. 2000 Jan 1;62(7):4477–4487.

Published In

Physical Review B - Condensed Matter and Materials Physics

DOI

EISSN

1550-235X

ISSN

1098-0121

Publication Date

January 1, 2000

Volume

62

Issue

7

Start / End Page

4477 / 4487

Related Subject Headings

  • Fluids & Plasmas
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences