Hostname: page-component-586b7cd67f-l7hp2 Total loading time: 0 Render date: 2024-11-25T17:59:22.373Z Has data issue: false hasContentIssue false
  • English
  • Français

Electronic Structure Boundary Value Problems Without All of the Atoms

Published online by Cambridge University Press:  10 February 2011

H. T. Johnson ,
R. Phillips  and
L. B. Freund
H. T. Johnson
Affiliation:
Division of Engineering, Brown University, Providence, RI 02912
R. Phillips
Affiliation:
Division of Engineering, Brown University, Providence, RI 02912
L. B. Freund
Affiliation:
Division of Engineering, Brown University, Providence, RI 02912
Get access

Abstract

A mixed atomistic/continuum technique, in the spirit of the quasicontinuum method, is formulated and used to solve boundary value problems in strained semiconductor structures in which the mechanical fields and the local electronic structure are fully coupled. The technique is implemented by means of a standard structural mechanics finite element package. Within each element in the mesh, tight binding calculations are made for mechanical properties based on the local electronic structure. The finite element program calculates equilibrium mechanical fields based on this atom-istic constitutive information; the underlying electronic properties can then be extracted at the element level. The technique is demonstrated by examining several simple plane strain boundary value problems for coherently strained silicon.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 538: Symposium J – Multiscale Modelling of Materials , 1998 , 479
Copyright
Copyright © Materials Research Society 1999

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1. Zunger, A., MRS Bull. 23 15, (1998).Google Scholar
2. Grundmann, M., Stier, O., Bimberg, D., Phys. Rev. B 52, 11969 (1995).Google Scholar
3. Pryor, C., Phys. Rev. B 57, 7190 (1998).Google Scholar
4. Johnson, H. T., Freund, L. B., Akyüz, C. D., Zaslavsky, A., J. Appl. Phys. 84, 3714 (1998).Google Scholar
5. Tadmor, E. B., Ortiz, M., Phillips, R., Phil. Mag. A 73, 1529 (1996).Google Scholar
6. ABAQUS, Version 5.7, Hibbitt, Karlsson & Sorensen, Inc., Pawtucket, RI 02860, U. S. A. (1997).Google Scholar
7. Harrison, W. A., Electronic Structure and the Properties of Solids, 2nd ed. (Dover Publications, New York, 1989) chapter 3.Google Scholar
8. Wang, C. Z., Chan, C. T., Ho, K. M., Phys. Rev. B 39, 8586 (1989).Google Scholar
9. Tadmor, E. B., Bernstein, N., Smith, G. S., Kaxiras, E., in press, Phys. Rev. B (1998).Google Scholar
10. Feynman, R. P., Phys. Rev. 56, 340 (1939).Google Scholar
11. Weman, H., Monemar, B., Oehrlein, G. S., Jeng, S. J., Phys. Rev. B 42, 3109 (1990).Google Scholar