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Titolo: Thickness dependent structural and electronic properties of CuO grown on SrTiO3(100): a hybrid density functional theory study
Autori: 
Data di pubblicazione: 2011
Rivista: 
JOURNAL OF PHYSICS. CONDENSED MATTER  
Abstract: 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.
Handle: http://hdl.handle.net/11584/85700
Tipologia:1.1 Articolo in rivista

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