Analytic bond-order potentials for modelling the growth of semiconductor thin films

Analytic many-body potential for GaAs(001) homoepitaxy: Bulk and surface properties

“…When the electron counting potential is applied in conjunction with SW, 57,59 Tersoff, 1 and bond-order 61 potentials, their agreement with DFT improves substantially and they are able to predict that α and β reconstructions, similar to those predicted in DFT studies, 64 are energetically preferred in the approximate range of chemical potentials where DFT predicts them to be preferred. 47 In the case of the bond-order potential, the additional electron counting potential even stabilizes the c(4 × 4) reconstruction under the most As-rich conditions, 47,61 in agreement with DFT. 64 The large number of interatomic potentials developed for GaAs, 1,38,[49][50][51]53,[56][57][58][59]61,[65][66][67][68][69] which exceeds the number reviewed above, attests to the difficulty of accurately describing a wide range of physical properties within a single potential.…”

“…39 Subsequent to these efforts, a number of different potentials have been developed, and major efforts can be broadly classified as Tersoff-Abell type, [40][41][42] Stillinger-Weber type, 43 and bond-order type. [44][45][46][47] Here we classify bond-order potentials as those which have been formally derived within the tight-binding model. 45 Significant efforts have been directed at developing semiempirical potentials with similar forms to those suggested by Abell 40 and Tersoff, 41,42 who take the approach of describing covalent interactions with pair potentials that are moderated by the local bonding environment via a three-body bond-order term.…”

Atom-based bond-order potentials for modelling mechanical properties of metals

“…Thus, the total energy may not to be conserved within molecular dynamics (MD) simulations. This problem is currently being addressed by deriving analytic atom-based BOPs for metals that would complement the analytic bond-based BOPs for semiconductors that are discussed in the following paper [61]. The corresponding analytic BOP forces would correspond to the numerical derivative of the analytic BOP energy, so that the total energy in any MD simulation would be conserved.…”

“…This bond-based representation is discussed in the following paper [61]. Aoki [39] has generalised this atom-based representation to the case of multi-orbital atoms when the moments l I p are the average d and p moments about site I (see Appendix A).…”

Closing the Gap Between Nano- and Macroscale: Atomic Interactions vs. Macroscopic Materials Behavior

“…Moreover, the involved relation of the electronic structure to the local topology and coordination of the material leads to a physically transparent description of local bond formation. Detailed reviews of bond-order potentials for transition metals, semiconductors and hydrocarbons are given elsewhere (Aoki et al, 2007;Drautz et al, 2007;Finnis, 2007a;Mrovec et al, 2007). Some of us recently compiled a more tutorial-like approach to bond-order potentials ) and an overview of applications .…”