Surface reconstructions and premelting of the (100) CaF2 surface

Somayeh Faraji, S. Alireza Ghasemi, Behnam Parsaeifard & Stefan Goedecker
In this work, surface reconstructions on the (100) surface of CaF2 are comprehensively investigated. The configurations were explored by employing the Minima Hopping Method (MHM) coupled to a machine-learning interatomic potential, that is based on a charge equilibration scheme steered by a neural network (CENT). The combination of these powerful methods revealed about 80 different morphologies for the (100) surface with very similar surface formation energies differing by not more than 0.3 J m−2. To...
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