Abstract: We present a comprehensive study of the crystal structure, magnetic structure, and microscopic magnetic model of (CuBr)LaNb2O7, the Br analog of the spin-gap quantum magnet (CuCl) LaNb2O7. Despite similar crystal structures and spin lattices, the magnetic behavior and even peculiarities of the atomic arrangement in the Cl and Br compounds are very different. The high- resolution x-ray and neutron data reveal a split position of Br atoms in (CuBr) LaNb2O7. This splitting originates from two possible configurations developed by [CuBr] zigzag ribbons. While the Br atoms are locally ordered in the ab plane, their arrangement along the c direction remains partially disordered. The predominant and energetically more favorable configuration features an additional doubling of the c lattice parameter that was not observed in (CuCl) LaNb2O7. (CuBr) LaNb2O7 undergoes long-range antiferromagnetic ordering at T-N = 32 K, which is nearly 70% of the leading exchange coupling J4 similar or equal to 48 K. The Br compound does not show any experimental signatures of low-dimensional magnetism because the underlying spin lattice is three-dimensional. The coupling along the c direction is comparable to the couplings in the ab plane, even though the shortest Cu-Cu distance along c (11.69 angstrom) is three times larger than nearest-neighbor distances in the ab plane (3.55 angstrom). The stripe antiferromagnetic long-range order featuring columns of parallel spins in the ab plane and antiparallel spins along c is verified experimentally and confirmed by the microscopic analysis.

Abstract: Electrons in double-layer semiconductor heterostructures experience a special type of spin-orbit interaction that arises in each layer from the perpendicular component of the Coulomb electric field created by electron-density fluctuations in the other layer. We show that this interaction, acting in combination with the usual spin-orbit interaction, can generate a spin current in one layer when a charge current is driven in the other. This effect is distinct symmetrywise from the spin-Hall drag. The spin current is not, in general, perpendicular to the drive current.

Abstract: Chiral fermions are responsible for low-temperature properties of vortices in fermionic condensates, both superconducting (charged) and superfluid (neutral). One of the most striking consequences of this fact is that the core of a single-quantum vortex collapses at low temperatures, T -> 0 (i.e., the Kramer-Pesch effect for superconductors), due to the presence of chiral quasiparticles in the vortex-core region. We show that the situation changes drastically for fermionic condensates confined in quasi-one-dimensional and quasi-two-dimensional geometries. Here quantum confinement breaks the chirality of in-core fermions. As a result, instead of the ultimate shrinking, the core of a single-quantum vortex extends at low temperatures, and the condensate profile surprisingly mimics the multiquantum vortex behavior. Our findings are relevant for nanoscale superconductors, such as recent metallic nanoislands on silicon, and also for ultracold superfluid Fermi gases in cigar-shaped and pancake-shaped atomic traps.

Abstract: Simulations are carried out based on the dynamical mean-field theory (DMFT) in order to investigate the properties of correlated thin films for various values of the chemical potential, temperature, interaction strength, and applied transverse electric field. Application of a sufficiently strong field to a thin film at half filling leads to the appearance of conducting regions near the surfaces of the film, whereas in doped slabs the application of a field leads to a conductivity enhancement on one side of the film and a gradual transition to the insulating state on the opposite side. In addition to the inhomogeneous DMFT, a local density approximation (LDA) is considered in which the particle density n, quasiparticle residue Z, and spectral weight at the Fermi level A(ω=0) of each layer are approximated by a homogeneous bulk environment. A systematic comparison between the two approaches reveals that the less expensive LDA results are in good agreement with the DMFT approach, except close to the metal-to-insulator transition points and in the layers immediately at the film surfaces. LDA values for n are overall more reliable than those for Z and A(ω=0). The hysteretic behavior (memory effect) characteristic of the bulk doping driven Mott transition persists in the slab.

Abstract: The structural properties of partially hydrogenated and fluorinated graphene with different percentages of H/F atoms are investigated using molecular dynamics simulations based on reactive force field (ReaxFF) potentials. We found that the roughness of graphene varies with the percentage (p) of H or F and in both cases is maximal around p = 50%. Similar results were obtained for partially oxidized graphene. The two-dimensional area size of partially fluorinated and hydrogenated graphene exhibits a local minimum around p = 35% coverage. The lattice thermal contraction in partially functionalized graphene is found to be one order of magnitude larger than that of fully covered graphene. We also show that the armchair structure for graphene oxide (similar to the structure of fully hydrogenated and fluorinated graphene) is unstable. Our results show that the structure of partially functionalized graphene changes nontrivially with the C : H and C : F ratio as well as with temperature.

Abstract: We investigate the effects related to vortex-core deformations when vortices approach each other. As a result of these vortex-core deformations, the vortex-vortex interaction effectively acquires an attractive component leading to a variety of vortex patterns typical for systems with nonmonotonic repulsive-attractive interaction, such as stripes and labyrinths. The core deformations are anisotropic and can induce frustration in the vortex-vortex interaction. In turn, this frustration has an impact on the resulting vortex patterns, which are analyzed in the presence of additional random pinning, as a function of the pinning strength. This analysis can be applicable to vortices in multiband superconductors or to vortices in Bose-Einstein condensates.

Abstract: Systems which rapidly evolve through symmetry-breaking transitions on timescales comparable to the fluctuation timescale of the single-particle excitations may behave very differently than under controlled near-ergodic conditions. A real-time investigation with high temporal resolution may reveal insights into the ordering through the transition that are not available in static experiments. We present an investigation of the system trajectory through a normal-to-superconductor transition in a prototype high-temperature superconducting cuprate in which such a situation occurs. Using a multiple pulse femtosecond spectroscopy technique we measure the system trajectory and time evolution of the single-particle excitations through the transition in La1.9Sr0.1CuO4 and compare the data to a simulation based on the time-dependent Ginzburg-Landau theory, using the laser excitation fluence as an adjustable parameter controlling the quench conditions in both experiment and theory. The comparison reveals the presence of significant superconducting fluctuations which precede the transition on short timescales. By including superconducting fluctuations as a seed for the growth of the superconducting order we can obtain a satisfactory agreement of the theory with the experiment. Remarkably, the pseudogap excitations apparently play no role in this process.

Abstract: When slow ions incident on a surface are neutralized, the excess potential energy is passed on to an electron inside the surface, leading to emission of secondary electrons. The microscopic description of this process, as
well as the calculation of the secondary electron yield, is a challenging problem due to its complexity as well
as its sensitivity to surface properties. One of the first quantitative descriptions was articulated in the 1950s by
Hagstrum, who based his calculation on a parametrization of the density of states of the material. In this paper, we
present a model for calculating the secondary electron yield, derived from Hagstrum’s initial approach. We use
first-principles density functional theory calculations to acquire the necessary input and introduce the concept of
electron cascades to Hagstrum’s model in order to improve the calculated spectra, as well as remove its reliance
on fitting parameters. We apply our model to He+ and Ne+ ions incident on Ge(111) and Si(111) and obtain
yield spectra that match closely to the experimental results of Hagstrum.

Abstract: Using first-principles density functional theory, we investigate the dynamical properties of the roomtemperature P21/n and ground-state P21/c phases of WO3. As a preliminary step, we assess the validity of various standard and hybrid functionals, concluding that the best description is achieved with the B1-WC hybrid functional while a reliable description can also be provided using the standard LDA functional. We also carefully rediscuss the structure and energetics of all experimentally observed and a few hypothetical metastable phases in order to provide deeper insight into the unusual sequence of phase transition of WO3 with temperature. Then, we provide a comprehensive theoretical study of the lattice dynamical properties of the P21/n and P21/c phases, reporting zone-center phonons, infrared and Raman spectra, as well as the full phonon dispersion curves, which attest to the dynamical stability of both phases. We carefully discuss the spectra, explaining the physical origin of their main features and evolution from one phase to another. We reveal a systematic connection between the dynamical and structural properties of WO3, highlighting that the number of peaks in the high-frequency range of the Raman spectrum appears as a fingerprint of the number of antipolar distortions that are present in the structure and a practical way to discriminate between the different phases.

Abstract: Within the time-dependent Ginzburg-Landau theory we discuss the effect of nonmagnetic interactions between the normal current and supercurrent in the presence of electric and magnetic fields. The correction due to the current-current interactions is shown to have a transient character so that it contributes only when a system evolves. Numerical studies for thin current-carrying superconducting strips with no magnetic feedback show that the effect of the normal current corrections is more pronounced in the resistive state where fast-moving kinematic vortices are formed. Simulations also reveal that the largest contribution due to current-current interactions appears near the sample edges, where the vortices reach their maximal velocity.

Abstract: Surface effects of a doped thin film made of a strongly correlated material are investigated both in the absence and presence of a perpendicular electric field. We use an inhomogeneous Gutzwiller approximation for a single-band Hubbard model in order to describe correlation effects. For low doping, the bulk value of the quasiparticle weight is recovered exponentially deep into the slab, but with increasing doping, additional Friedel oscillations appear near the surface. We show that the inverse correlation length has a power-law dependence on the doping level. In the presence of an electrical field, considerable changes in the quasiparticle weight can be realized throughout the system. We observe a large difference (as large as five orders of magnitude) in the quasiparticle weight near the opposite sides of the slab. This effect can be significant in switching devices that use the surface states for transport. DOI: 10.1103/PhysRevB.87.035131

Abstract: The magnetic-field dependence of the hole states in a nanocup, which is composed of a ring (the nanocup rim) that surrounds a disk (the nanocup bottom), is obtained within the Luttinger-Kohn model for the unstrained GaAs/(Al,Ga) As and the strained (In,Ga) As/GaAs systems. Aharonov-Bohm oscillations due to angular momentum transitions of the hole ground state appear with periods that vary with the thickness of the disk. The strain in the (In, Ga) As/GaAs nanocup is sensitive to the disk thickness and favors the spatial localization of the heavy holes inside the disk. Therefore, the angular momentum transitions between the valence-band states disappear for much thinner disks than in the case of the unstrained GaAs/(Al, Ga) As nanocups. In both systems, the oscillations in the energy of the hole ground state are found to disappear for thinner inner layer than in the electron ground-state energy. This is due to the different confining potentials and the mixing between the heavy- and light-hole states. As a consequence, magnetization of the single hole is found to strongly depend on the bottom thickness of the strained (In, Ga) As/GaAs nanocup. Furthermore, we found that the strain can lead to a spatial separation of the electron and the hole, as in type-II band alignment, which is advantageous for the appearance of the excitonic Aharonov-Bohm effect.

Abstract: The Coulomb interaction and the correlation of a remote electron with a single layer of graphene is investigated in the presence of a magnetic field applied perpendicular to the graphene layer. The remote electron polarizes the electron gas in the graphene layer, which we describe in terms of excitations of virtual plasmons in graphene. The composite quasiparticle formed by electron plus polarization is called a plasmon polaron. The ground-state energy of this quasiparticle is calculated within perturbation theory for remote electrons in different environments.