Predicting structural energies of atomic lattices
- 15 January 1991
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 43 (2) , 1593-1597
- https://doi.org/10.1103/physrevb.43.1593
Abstract
The complexity of current ab initio quantum-mechanical calculations of the total energy of given distributions of atoms on a periodic lattice often limits explorations to just a few configurations. We show how such a small number of calculations can be used instead to compute the interaction energies of a generalized Ising model, which then readily provides predicted energies of many more interesting configurations. This is illustrated for AlAs/GaAs systems.Keywords
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