Chroneos, A.; Jiang, C.; Grimes, R. W. and Schwingenschlögl, U.
Special quasirandom structures for binary/ternary group IV random alloys.
Chemical Physics Letters , 493(1-3),
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Simulation of defect interactions in binary/ternary group IV semiconductor alloys at the density functional theory level is difficult due to the random distribution of the constituent atoms. The special quasirandom structures approach is a computationally efficient way to describe the random nature. We systematically study the efficacy of the methodology and generate a number of special quasirandom cells for future use. In order to demonstrate the applicability of the technique, the electronic structures of E centers in Si1-xGex and Si1-x-yGexSny alloys are discussed for a range of nearest neighbor environments.
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