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Atomistic Electronic Structure Calculations of Unstrained Alloyed Systems Consisting of a Million Atoms
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14 Jan 2008 | | Contributor(s):: Gerhard Klimeck, Timothy Boykin
The broadening of the conduction and valence band edges due to compositional disorder in alloyed materials of finite extent is studied using an s p3 s ∗ tight binding model. Two sources of broadening due to configuration and concentration disorder are identified. The concentrational disorder...