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We discuss the structural and electronic properties of tetragonal CuO grownon SrTiO3(100) by means of hybrid density functional theory. Our analysisexplains the anomalously large Cu-O vertical distance observed in theexperiments (~2.7 A) in terms of a peculiar frustration between two competinglocal Cu-O environments characterized by different in-plane and out-of-planebond lengths and Cu electronic populations. The proper inclusion of substrateeffects is crucial to understand the tetragonal expansion and to reproducecorrectly the measured valence band spectrum for a CuO thickness of 3-3.5 unitcells, in agreement with the experimentally estimated thickness.

Thickness dependent structural and electronic properties of CuO adsorbed on SrTiO3(100): a hybrid density functional theory study