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

We discuss the structural and electronic properties of tetragonal CuO grown on SrTiO3(100) by means of hybrid density functional theory. Our analysis explains the anomalously large Cu–O vertical distance observed in the experiments (?2.7 Å) in terms of a peculiar frustration between two competing local Cu–O environments characterized by different in-plane and out-of-plane bond lengths and Cu electronic populations. The proper inclusion of substrate effects is crucial to understanding the tetragonal expansion and to reproduce correctly the measured valence band spectrum for a CuO thickness of 3–3.5 unit cells, in agreement with the experimentally estimated thickness.