![]() The predictions are done as for how the equilibrium between different polytypes will be shifted under the effect of hydrostatic pressure. Due to the utmost technical accuracy achieved in the calculations, nearly degenerate energy-volume curves of different polytypes are resolved, and the conclusions concerning the relative stability of competing polytypes drawn. ![]() A number of practical algorithms to take into account dispersion interactions are tested, from empirical Grimme corrections to many-body dispersion schemes. Equilibrium crystal structures, electron band dispersions, and bandgap values of layered GaSe and InSe semiconductors, each being represented by four polytypes, are studied via first-principles calculations within the density functional theory.
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