× Updated! Potentials that share interactions are now listed as related models.


Citation: K.W. Jacobsen, P. Stoltze, and J.K. Nørskov (1996), "A semi-empirical effective medium theory for metals and alloys", Surface Science, 366(2), 394-402. DOI: 10.1016/0039-6028(96)00816-3.
Abstract: A detailed derivation of the simplest form of the effective medium theory for bonding in metallic systems is presented, and parameters for the fcc metals Ni, Pd, Pt, Cu, Ag and Au are given. The derivation of parameters is discussed in detail to show how new parameterizations can be made. The method and the parameterization is tested for a number of surface and bulk problems. In particular we present calculations of the energetics of metal atoms deposited on metal surfaces. The calculated energies include heats of adsorption, energies of overlayers, both pseudomorphic and relaxed, as well as energies of atoms alloyed into the first surface layer.

Notes: EMT uses a global cutoff, and this cutoff depends on the largest atom in the simulation. For single-element simulations, please use the single-element parametrizations, as they use a cutoff more appropriate for the element in question (and are marginally faster).

Date Created: October 5, 2010 | Last updated: July 09, 2021