2009/03/30 by Udo Schwingenschlögl, U. Schwingenschloegl, C. Schuster · 46 citations
Materials Science · Physics and Astronomy · #Condensed matter physics #Electronic and Structural Properties of Oxides #Ferroelectric and Piezoelectric Materials #Heterojunction #Lattice (music) #Magnetic and transport properties of perovskites and related materials #Materials science #Optoelectronics #Oxide #Physics #Relaxation (psychology) #cond-mat.mtrl-sci
paper · pdf · doi:10.1209/0295-5075/86/27005
published in Europhysics Letters (EPL) 86(2), 27005 (Institute of Physics) · 10 pages, 7 figures, accepted by Europhysics Letters
arxiv created 2009/03/30 · openalex publication_date 2009/04/01 · arxiv updated 2015/05/13 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Performing an analysis within density functional theory, we develop insight into the structural and electronic properties of the oxide heterostructure LaAlO 3 /SrTiO 3 . Electrostatic surface effects are decomposed from the internal lattice distortion in order to clarify their interplay. We first study the interface relaxation by a multi-layer system without surface, and the surface effects, separately, by a substrate-film system. While elongation of the TiO 6 octahedra at the interface enhances the metallicity, reduction of the film thickness has the opposite effect due to a growing charge depletion. The interplay of these two effects, as reflected by the full lattice relaxation in the substrate-film system, however, strongly depends on the film thickness. An inversion of the TiO 6 distortion pattern for films thinner than four LaAlO 3 layers results in an insulating state.