Electronic structure boundary value problems without all of the atoms

H. T. Johnson, R. Phillips, L. B. Freund

Research output: Contribution to journalConference article


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 atomistic 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.

Original languageEnglish (US)
Pages (from-to)479-484
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
StatePublished - Jan 1 1999
Externally publishedYes
EventProceedings of the 1998 MRS Fall Meeting - The Symposium 'Advanced Catalytic Materials-1998' - Boston, MA, USA
Duration: Nov 30 1998Dec 3 1998

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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