The simulation have been performed using a density functional theory (DFT) in a periodic supercell approach, based on pseudopotentials and numerical localized atomic orbitals as basis sets, as implemented in the SIESTA code. Group III nitrides surfaces of different polarity were modeled using (2x2) surface unit cell.

Comparison to experiment is done based on direct calculation of surface energy as well as molecule-surface interaction modeling for different liquids. Calculated surface energies agree well with published data, however the absence of knowledge of the exact chemical potential values brings quite high uncertainty to the results. In contrast, analysis of molecule-surface interaction allowed separation of different components, namely disperse, polar and hydrogen bonding and their direct comparison with experimental results based on extended Fowkes method.

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