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We present the results of calculations of surface relaxations, energetics,and bonding properties for CaTiO3 (001) and (011) surfaces using a hybrid B3PWdescription of exchange and correlation. We consider both CaO and TiO2terminations of the non-polar (001) surface, and Ca, TiO and O terminations ofthe polar (011) surface. On the (001) surfaces, we find that all upper-layeratoms relax inwards on the CaO-terminated surface, while outward relaxations ofall atoms in the second layer are found for both terminations. For theTiO2-terminated (001) surface, the largest relaxations are on the second-layeratoms. The surface rumpling is much larger for the CaO-terminated than for theTiO2-terminated (001) surface, but their surface energies are quite similar at0.94eV and 1.13eV respectively. In contrast, different terminations of the(011) CaTiO3 surface lead to very different surface energies of 1.86eV, 1.91eV,and 3.13eV for the O-terminated, Ca-terminated, and TiO-terminated (011)surface respectively. Our results for surface energies contrast sharply withthose of Zhang et al. [Phys. Rev. B 76, 115426 (2007)], where the authors founda rather different pattern of surface energies. We predict a considerableincrease of the Ti-O chemical bond covalency near the (011) surface as comparedboth to the bulk and to the (001) surface.

Ab initio calculations of the atomic and electronic structure of CaTiO3 (001) and (011) surfaces