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MM: Fachverband Metall- und Materialphysik
MM 15: Poster session I
MM 15.3: Poster
Monday, March 7, 2016, 18:00–20:00, Poster B3
Analysis of electronic and structural properties of surfaces and interfaces involving LaAlO 3 and SrTiO 3 — •Irina Piyanzina1,2, Thilo Kopp2, and Volker Eyert3 — 1Institute of Physics, Kazan Federal University, Kremlyovskaya St. 18, 420008 Kazan, Russia — 2EP VI and Center for Electronic Correlations and Magnetism, Universität Augsburg, Universitätsstraße 1, D-86135 Augsburg, Germany — 3Materials Design SARL, 18 rue de Saisset, 92120 Montrouge, France
Recently, it was established that a two-dimensional electron system can arise at the interface between the two oxide insulators LaAlO3 (LAO) and SrTiO3 (STO) [A. Ohtomo and H. Hwang, Nature 427, 423 (2004); S. Thiel et al., Science 313, 1942 (2006)]. This paradigmatic example furthermore exhibits magnetism between the non-magnetic oxides. Despite the huge amount of both theoretical and experimental work a thorough understanding has yet to be achieved.
The aim of the present study is to investigate the electronic properties and structural distortions of surfaces and interfaces based on LAO and STO by means of density functional theory. We analyzed the structural deformations of the LaAlO 3 (001) slab induced by hydrogen adatoms and oxygen vacancies at its surface. Moreover, we investigated the influence of surface reconstruction on the density of states and determined the spatial dependence of the density of state at the Fermi level for bare LaAlO 3 surfaces and LaAlO3/SrTiO3 interfaces. In addition, the Al-atom displacements and distortions of the TiO6-octahedra were estimated.