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Analytic environment-dependent tight-binding bond integrals: application to MoSi2.

D Nguyen-Manh1, D G Pettifor, V Vitek

  • 1Department of Materials, University of Oxford, Oxford, Parks Road, OX1 3PH, United Kingdom.

Physical Review Letters
|November 1, 2000
PubMed
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This study derives analytic expressions for bond integrals, showing transferability between materials and predicting continuous behavior for ddsigma bonds, unlike other bond types.

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Condensed Matter Physics

Background:

  • The tight-binding approximation is crucial for modeling materials properties.
  • Understanding the environmental dependence of bond integrals is key for accurate simulations.
  • Existing methods lack explicit analytic expressions for environmental effects on bond integrals.

Purpose of the Study:

  • To derive explicit analytic expressions for environmental dependence of sigma, pi, and delta bond integrals.
  • To demonstrate the transferability and predictive power of the new formalism.
  • To analyze discontinuities in bond integrals between different neighbor shells.

Main Methods:

  • Utilizing the orthogonal two-center tight-binding approximation.

Related Experiment Videos

  • Applying the recently developed bond-order potential theory.
  • Inverting the nonorthogonality matrix to derive analytic expressions.

    • Main Results:

    • Explicit analytic expressions for environmental dependence of sigma, pi, and delta bond integrals were derived.
    • The formalism demonstrated transferability of bond integrals between bcc Mo, Si, and C11(b) MoSi2.
    • Absence of discontinuity for ddsigma bond integrals between first and second nearest neighbors was predicted.

    Conclusions:

    • The new formalism provides accurate and transferable bond integrals.
    • It reveals unique behavior of ddsigma bonds compared to other bond types.
    • This approach enhances the predictive capability of tight-binding simulations.