Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 23, Issue 4, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/23/4/045004
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Funding
- FP7 European Community
- FWF [F4110-N13]
- Chinese Academy Science
- NSFC [51050110444]
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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 (approximate to 2.7 angstrom) 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.
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