Empirical bond-order potential for semiconductors

Detlef Conrad and Kurt Scheerschmidt
Phys. Rev. B 58, 4538 – Published 15 August 1998
PDFExport Citation

Abstract

An empirical bond-order potential for semiconductors is developed. The total energy is expressed as the sum of contributions of individual bonds weighted by a bond-order term. For the bond-order term the tight binding second moment approximation is used. The application to silicon in its diamond structure gives results comparable to those obtained with the Tersoff potential. A parameter set for GaAs is proposed yielding elastic constants and surface and defect properties in good agreement with experimental and quantum mechanical results. Because of its generality and small number of fitting parameters, the potential is easy to apply to a wide range of semiconducting materials.

  • Received 2 February 1998

DOI:https://doi.org/10.1103/PhysRevB.58.4538

©1998 American Physical Society

Authors & Affiliations

Detlef Conrad* and Kurt Scheerschmidt

  • Max Planck Institute of Microstructure Physics, Weinberg 2, D-06120 Halle, Germany

  • *Electronic address: conrad@mpi-halle.mpg.de

References (Subscription Required)

Click to Expand
Issue

Vol. 58, Iss. 8 — 15 August 1998

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×