Interface relaxation and electrostatic charge depletion in the oxide heterostructure LaAlO3/SrTiO3

Performing an analysis within density functional theory, we develop insight into the structural and electronic properties of the oxide heterostructure LaAlO3/SrTiO3. 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 TiO6 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 TiO6 distortion pattern for films thinner than four LaAlO3 layers results in an insulating state.Comment: 10 pages, 7 figures, accepted by Europhysics Letter

Self-assembled Pt nanowires on Ge(001): Relaxation effects

Absorption of Pt on the Ge(001) surface results in stable self-organized Pt nanowires, extending over some hundred nanometers. Based on band structure calculations within density functional theory and the generalized gradient approximation, the structural relaxation of the Ge--Pt surface is investigated. The surface reconstruction pattern obtained agrees well with findings from scanning tunneling microscopy. In particular, strong Pt--Pt dimerization is characteristical for the nanowires. The surface electronic structure is significantly perturbed due to Ge--Pt interaction, which induces remarkable shifts of Ge states towards the Fermi energy. As a consequence, the topmost Ge layers are subject to a metal-insulator transition.Comment: 4 pages, 2 figures, final version accepted by Europhys. Lett., minor modifications of the tex

Magnetic ordering in the striped nickelate La5/3Sr1/3NiO4: A band structure point of view

We report on a comprehensive study of the electronic and magnetic structure of the striped nickelate La5/3Sr1/3NiO4. The investigation is carried out using band structure calculations based on density functional theory. A magnetic structure compatible with experiment is obtained from spin-polarized calculations within the generalized gradient approximation (GGA), whereas inclusion of a local Coulomb interaction in the LDA+U framework results in a different ground state. The influence of the various interaction parameters is discussed in detail.Comment: 5 pages, 4 figures, 2 tables, accepted by Europhys. Let

Stationary distributions of sums of marginally chaotic variables as renormalization group fixed points

We determine the limit distributions of sums of deterministic chaotic variables in unimodal maps assisted by a novel renormalization group (RG) framework associated to the operation of increment of summands and rescaling. In this framework the difference in control parameter from its value at the transition to chaos is the only relevant variable, the trivial fixed point is the Gaussian distribution and a nontrivial fixed point is a multifractal distribution with features similar to those of the Feigenbaum attractor. The crossover between the two fixed points is discussed and the flow toward the trivial fixed point is seen to consist of a sequence of chaotic band mergers.Comment: 7 pages, 2 figures, to appear in Journal of Physics: Conf.Series (IOP, 2010

Chemical Bonding and Charge Distribution at Metallic Nanocontacts

We present results of electronic structure calculations for aluminium contacts of atomic size, based on density functional theory and the local density approximation. Addressing the atomic orbitals at the neck of the nanocontact, we find that the local band structure deviates strongly from bulk fcc aluminium. In particular, hybridization between Al 3s and 3p states is fully suppressed due to directed bonds at the contact. Moreover, a charge transfer of 0.6 electrons off the contact aluminium site is found. Both the suppressed hybridization and the violated charge neutrality are characteristic features of metallic nanocontacts. This fact has serious consequences for models aiming at a microscopic description of transport properties.Comment: 6 pages, 3 figures, accepted by Chemical Physics Letter