Reconstructions and surface facets of the GaAs(112)A and (112)B surfaces: First-principles DFT supercell calculations

► Absolute energies of polar surfaces are derived by infinite triangular prism method. ► Reconstruction and absolute energies of (124)A/B surfaces are calculated. ► (112)A/B surfaces facet in {(111)A/B, 2 × (110), (113)A/B}. ► Faceting of (112)A/B into {(111)A/B, 2 × (110), 2 × (124)A/B} are not stable.