Comparison of the electronic states of alloys from the coherent potential approximation and an order-N calculation |
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Authors: | J S Faulkner N Y Moghadam Y Wang G M Stocks |
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Affiliation: | 1. Alloy Research Center and Department of Physics, Florida Atlantic University, 33431, Boca Raton, FL 2. Pittsburgh Supercomputing Center, 15213, Pittsburgh, PA 3. Metals and Ceramics Division, Oak Ridge National Laboratory, 37830, Oak Ridge, TN
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Abstract: | For historical reasons, the coherent potential approximation was originally proposed for isomorphous models of alloys in which all the atoms of a given species are assumed to have the same charge distribution. Order-N methods for density-functional theory local-density approximation calculations of the electronic structure for clusters of hundreds or thousands of atoms demonstrate that a polymorphous model, in which each atom is different, is more realistic. The predictive ability of isomorphous coherent potential approximations is studied by comparison with order-N calculations. |
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