Atomistic Electronic Structure Calculations of Unstrained Alloyed Systems Consisting of a Million Atoms
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The broadening of the conduction and valence band edges due to compositional disorder in alloyed materials of finite extent is studied using an sp3s* 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.
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- Bowen R.C., Klimeck G., Lake R.K., Frensley W.R., and Moise T. 1997. J. Appl. Phys. 81: 3207.Google Scholar
- Chen A.-B. and Sher A. 1995. Semiconductor Alloys, Plenum Press, New York.Google Scholar
- Fu H., Lin-Wang, and Zunger A. 1998. Phys. Rev. B 57: 9971.Google Scholar
- Klimeck G. Computer Modeling in Engineering and Science, accepted for publication, in print, 2002.Google Scholar
- Klimeck G., Bowen R.C., Boykin T.B., Salazar-Lazaro C., Cwik T.A., and Stoica A. 2000a. Superl. and Microstr. 27(2): 77–88.Google Scholar
- Klimeck G., Bowen R.C., Boykin T.B., and Cwik T. A. 2000b. Superl. and Microstr. 27(5/6): 519–524.Google Scholar
- Landolt-Bornstein L. 1982. Numerical Data and Functions in Science and Technology, Vol. 22a. Springer, Berlin.Google Scholar