Regensburg 2010 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 26: Poster Session
MM 26.8: Poster
Dienstag, 23. März 2010, 14:45–16:30, Poster C
First-principles study of the structural and electronic properties of CuO as grown on SrTiO3 — Cesare Franchini1, Xing-Qiu Chen2, and •Raimund Podloucky3 — 1Faculty of Physics, Univ. of Vienna, Vienna, Austria — 2Shenyang National Laboratory for Materials Science, Shenyang, China — 3Faculty of Chemistry, Univ. of Vienna, Vienna, Austria
Very recently, a tetragonal phase of antiferromagnetic CuO was synthesized by growing it epitaxially on a SrTiO3 substrate. In a previous paper [1] we modeled the tetragonal CuO phase by a freestanding block of material simulating the epitaxial effect by fixing the lateral lattice parameters and relaxing the c/a ratio. Applying a hybrid-functional density-functional-theory approach two tetragonal phases were identified whereby the phase with c/a = 1.38 perfectly matches the basic experimental structural parameters. However, its electronic structure shows some significant deviations from the experimental valence band spectra. In the present study the effect of the substrate is explicitely taken into account by placing CuO layers with different thicknesses on top of a SrTiO3(100) substrate. Several substrate terminations as well as structural relaxations are considered in order to search for the most stable atomic arrangement. The resulting ground state electronic and structural properties as a function of the thickness of the CuO layer are discussed. For the actual calculations the Vienna Ab initio Simulation Package (VASP) in combination with its hybrid functional features is applied.
[1] X.-Q. Chen et al., Phys. Rev. B 80, 094527 (2009).