First-principles lattice-gas Hamiltonian revisited: O-Pd(100)
Abstract
The methodology of deriving an adatom lattice-gas Hamiltonian (LGH) from first principles (FP) calculations is revisited. Such LGH cluster expansions compute a large set of lateral pair-, trio-, quarto interactions by solving a set of linear equations modelling regular adatom configurations and their FP energies. The basic assumption of truncating interaction terms beyond fifth nearest neighbors does not hold when adatoms show longer range interactions, e.g. substrate mediated elastic interactions. O-Pd(100) as a popular reference is used to propose a long range elastic interaction alternative including many-body trio- and quarto terms with just 3 parameters fitted to FP calculations. A key feature of the interaction alternative is its analytic nature, allowing statistical methods different from Monte Carlo simulations to derive surface order. The assumptions made are discussed and ways to further verify and apply the model are outlined.
Keywords
Cite
@article{arxiv.1610.09281,
title = {First-principles lattice-gas Hamiltonian revisited: O-Pd(100)},
author = {Wolfgang Kappus},
journal= {arXiv preprint arXiv:1610.09281},
year = {2019}
}
Comments
13 pages, The current manuscript (v3) contains only the first part of v2 because the headline does not refer to the second part of v2. The remaining part has been corrected and updated .The second part of v2 has been updated too and will be loaded seperately