Journal of Computational Electronics

, Volume 1, Issue 3, pp 317–321

Atomistic Electronic Structure Calculations of Unstrained Alloyed Systems Consisting of a Million Atoms

Authors

    • Jet Propulsion LaboratoryCalifornia Institute of Technology
  • Gerhard Klimeck
    • Jet Propulsion LaboratoryCalifornia Institute of Technology
  • R. Chris Bowen
    • Jet Propulsion LaboratoryCalifornia Institute of Technology
  • Timothy B. Boykin
    • Department of Electrical and Computer Engineering and LICOSUniversity of Alabama in Huntsville
Article

DOI: 10.1023/A:1020774819509

Cite this article as:
Oyafuso, F., Klimeck, G., Bowen, R.C. et al. Journal of Computational Electronics (2002) 1: 317. doi:10.1023/A:1020774819509

Abstract

The broadening of the conduction and valence band edges due to compositional disorder in alloyed materials of finite extent is studied using an sp 3 s* tight binding model. Two sources of broadening due to configuration and concentration disorder are identified. The concentrational disorder dominates for systems up to at least one million atoms and depends on problem size through an inverse square root law. Significant differences (over 12 meV) in band edge energies are seen depending on choice of granularity of alloy clusters.

alloys disorder tight-binding bandstructure NEMO

Copyright information

© Kluwer Academic Publishers 2002