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Ab initio simulation of charged slabs at constant chemical potential
2001
Journal of Chemical Physics
We present a practical scheme for performing ab initio supercell calculations of charged slabs at constant electron chemical potential , rather than at constant number of electrons N e . To this end, we define the chemical potential relative to a plane ͑or "reference electrode"͒ at a finite distance from the slab ͑the distance should reflect the particular geometry of the situation being modeled͒. To avoid a net charge in the supercell, and thus make possible a standard supercell calculation,
doi:10.1063/1.1379327
fatcat:ixyh5b2nqjc2vjdjz5qhvaia4m