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

Microscopic origin of diagonal stripe phases in doped nickelates

We investigate the electron density distribution and the stability of stripe phases in the realistic two-band model with hopping elements between e_g orbitals at Ni sites on the square lattice, and compare these results with those obtained for the doubly degenerate Hubbard model with two equivalent orbitals and diagonal hopping. For both models we determine the stability regions of filled and half-filled stripe phases for increasing hole doping x=2-n in the range of x<0.4, using Hartree-Fock approximation for large clusters. In the parameter range relevant to the nickelates, we obtain the most stable diagonal stripe structures with filling of nearly one hole per atom, as observed experimentally. In contrast, for the doubly degenerate Hubbard model the most stable stripes are somewhat reminiscent of the cuprates, with half-filled atoms at the domain wall sites. This difference elucidates the crucial role of the off-diagonal e_g hopping terms for the stripe formation in La_2-xSr_xNiO_4. The influence of crystal field is discussed as well.Comment: 15 pages, 12 figure

Slave-boson approach to the metallic stripe phases with large unit cells

Using a rotationally invariant version of the slave-boson approach in spin space we analyze the stability of stripe phases with large unit cells in the two-dimensional Hubbard model. This approach allows one to treat strong electron correlations in the stripe phases relevant in the low doping regime, and gives results representative of the thermodynamic limit. Thereby we resolve the longstanding controversy concerning the role played by the kinetic energy in stripe phases. While the transverse hopping across the domain walls yields the largest kinetic energy gain in the case of the insulating stripes with one hole per site, the holes propagating along the domain walls stabilize the metallic vertical stripes with one hole per two sites, as observed in the cuprates. We also show that a finite next-nearest neighbor hopping $t'$ can tip the energy balance between the filled diagonal and half-filled vertical stripes, which might explain a change in the spatial orientation of stripes observed in the high $T_c$ cuprates at the doping $x\simeq 1/16$.Comment: 16 pages, 14 figure

Automated Reasoning and Presentation Support for Formalizing Mathematics in Mizar

This paper presents a combination of several automated reasoning and proof presentation tools with the Mizar system for formalization of mathematics. The combination forms an online service called MizAR, similar to the SystemOnTPTP service for first-order automated reasoning. The main differences to SystemOnTPTP are the use of the Mizar language that is oriented towards human mathematicians (rather than the pure first-order logic used in SystemOnTPTP), and setting the service in the context of the large Mizar Mathematical Library of previous theorems,definitions, and proofs (rather than the isolated problems that are solved in SystemOnTPTP). These differences poses new challenges and new opportunities for automated reasoning and for proof presentation tools. This paper describes the overall structure of MizAR, and presents the automated reasoning systems and proof presentation tools that are combined to make MizAR a useful mathematical service.Comment: To appear in 10th International Conference on. Artificial Intelligence and Symbolic Computation AISC 201

Model study of adsorbed metallic quantum dots: Na on Cu(111)

We model electronic properties of the second monolayer Na adatom islands (quantum dots) on the Cu(111) surface covered homogeneously by the first Na monolayer. An axially-symmetric three-dimensional jellium model, taking into account the effects due to the first Na monolayer and the Cu substrate, has been developed. The electronic structure is solved within the local-density approximation of the density-functional theory using a real-space multigrid method. The model enables the study of systems consisting of thousands of Na-atoms. The results for the local density of states are compared with differential conductance ($dI/dV$) spectra and constant current topographs from Scanning Tunneling Microscopy.Comment: 10 pages, 8 figures. For better quality figures, download http://www.fyslab.hut.fi/~tto/cylart1.pd

Analysis of Resonant Inelastic X-Ray Scattering in Stripe-Ordered Nickelate

We analyze theoretically the resonant inelastic x-ray scattering (RIXS) at the Ni K edge in the stripe-ordered state of La_{2-x}Sr_xNiO_4 at x=1/3. In the calculation of RIXS spectra, the stripe-ordered ground state is described within the Hartree-Fock approximation by using a realistic tight-binding model for Ni3d\gamma and O2p_{x, y} orbitals, and the electron correlations in the electronic excitation processes are taken into account within the random-phase approximation. The calculated RIXS spectrum shows a tail toward the low-energy region when the momentum transfer of photons equals the stripe vector Q, being consistent with a recent experimental result. The origin of this anomalous momentum dependence of RIXS spectra is discussed microscopically.Comment: 23 pages, 9 figures. Published version in J. Phys. Soc. Jp

Electronic resonance states in metallic nanowires during the breaking process simulated with the ultimate jellium model

We investigate the elongation and breaking process of metallic nanowires using the ultimate jellium model in self-consistent density-functional calculations of the electron structure. In this model the positive background charge deforms to follow the electron density and the energy minimization determines the shape of the system. However, we restrict the shape of the wires by assuming rotational invariance about the wire axis. First we study the stability of infinite wires and show that the quantum mechanical shell-structure stabilizes the uniform cylindrical geometry at given magic radii. Next, we focus on finite nanowires supported by leads modeled by freezing the shape of a uniform wire outside the constriction volume. We calculate the conductance during the elongation process using the adiabatic approximation and the WKB transmission formula. We also observe the correlated oscillations of the elongation force. In different stages of the elongation process two kinds of electronic structures appear: one with extended states throughout the wire and one with an atom-cluster like unit in the constriction and with well localized states. We discuss the origin of these structures.Comment: 11 pages, 8 figure

Stripes in cuprate superconductors: Excitations and dynamic dichotomy

We present a short account of the present experimental situation of stripes in cuprates followed by a review of our present understanding of their ground state and excited state properties. Collective modes, the dynamical structure factor, and the optical conductivity of stripes are computed using the time-dependent Gutzwiller approximation applied to realistic one band and three band Hubbard models, and are found to be in excellent agreement with experiment. On the other hand, experiments like angle-resolved photoemission and scanning tunneling microscopy show the coexistence of stripes at high energies with Fermi liquid quasiparticles at low energies. We show that a phenomenological model going beyond mean-field can reconcile this dynamic dichotomy.Comment: 20 pages, 14 figures. Review paper for a Special Issue of Physica C on "Stripes and Electronic Liquid Crystals in Strongly Correlated Systems