Abstract: We investigate the stability of noncomposite fractional vortex states in a mesoscopic two-band superconductor within the two-component Ginzburg-Landau model. Our analysis explicitly takes into account the relationship between the model parameters and microscopic material parameters, such as partial density of states, Fermi velocities and elements of the electron-phonon coupling matrix. We have found that states with different phase winding number in each band (L-1 not equal L-2) and fractional flux can exist in many different configurations, including rather unconventional ones where the dominating band carries larger winding number and states where vertical bar L-1 – L-2 vertical bar > 1. We present a detailed analysis of the stability of the observed vortex structures with respect to changing the microscopic parameters, showing that, in the weak coupling case, fractional vortex states can be assessed in essentially the whole range of temperatures and applied magnetic fields in which both bands are active. Finally, we propose an efficient way of increasing the range of parameters for which these fractional vortex states can be stabilized. In particular, our proposal allows for observation of fractional vortex structures in materials with stronger coupling, where those states are forbidden at a homogeneous field. This is accomplished with the help of the stray fields of a suitably prepared magnetic dot placed nearby the superconducting disk.

Abstract: Using atomistic simulations we investigate the morphological properties of graphene deposited on top of a nanostructured substrate. Sinusoidally corrugated surfaces, steps, elongated trenches, one-dimensional and cubic barriers, spherical bubbles, Gaussian bumps, and Gaussian depressions are considered as support structures for graphene. The graphene-substrate interaction is governed by van der Waals forces and the profile of the graphene layer is determined by minimizing the energy using molecular dynamics simulations. Based on the obtained optimum configurations, we found that (i) for graphene placed over sinusoidally corrugated substrates with corrugation wavelengths longer than 2 nm, the graphene sheet follows the substrate pattern while for supported graphene it is always suspended across the peaks of the substrate, (ii) the conformation of graphene to the substrate topography is enhanced when increasing the energy parameter in the van der Waals model, (iii) the adhesion of graphene into the trenches depends on the width of the trench and on the graphene's orientation, i. e., in contrast to a small-width (3 nm) nanoribbon with armchair edges, the one with zigzag edges follows the substrate profile, (iv) atomic-scale graphene follows a Gaussian bump substrate but not the substrate with a Gaussian depression, and (v) the adhesion energy due to van der Waals interaction varies in the range [0.1-0.4] J/m(2).

Abstract: We present a tight-binding investigation of strained bilayer graphene within linear elasticity theory, focusing on the different environments experienced by the A and B carbon atoms of the different sublattices. We find that the inequivalence of the A and B atoms is enhanced by the application of perpendicular strain epsilon(zz), which provides a physical mechanism for opening a band gap, most effectively obtained when pulling the two graphene layers apart. In addition, perpendicular strain introduces electron-hole asymmetry and can result in linear electronic dispersion near the K point. Our findings suggest experimental means for strain-engineered band gaps in bilayer graphene.

Abstract: Unidirectional chiral states are predicted in single layer graphene which originate from the breaking of the sublattice symmetry due to an asymmetric mass potential. The latter can be created experimentally using boron-nitride (BN) substrates with a line defect (B-B or N-N) that changes the induced mass potential in graphene. Solving the Dirac-Weyl equation, the obtained energy spectrum is compared with the one calculated using ab initio density functional calculations. We found that these one-dimensional chiral states are very robust and they can even exist in the presence of a small gap between the mass regions. In the latter case additional bound states are found that are topologically different from those chiral states.

Abstract: We apply neutron diffraction, high-resolution synchrotron x-ray diffraction, magnetization measurements, electronic structure calculations, and quantum Monte-Carlo simulations to unravel the structure and magnetism of (CuCl)LaTa2O7. Despite the pseudo-tetragonal crystallographic unit cell, this compound features an orthorhombic superstructure, similar to the Nb-containing (CuX)LaNb2O7 with X = Cl and Br. The spin lattice entails dimers formed by the antiferromagnetic fourth-neighbor coupling J(4), as well as a large number of nonequivalent interdimer couplings quantified by an effective exchange parameter J(eff). In (CuCl)LaTa2O7, the interdimer couplings are sufficiently strong to induce the long-range magnetic order with the Neel temperature T-N similar or equal to 7 K and the ordered magnetic moment of 0.53 mu(B), as measured with neutron diffraction. This magnetic behavior can be accounted for by J(eff)/J(4) similar or equal to 1.6 and J(4) similar or equal to 16 K. We further propose a general magnetic phase diagram for the (CuCl)LaNb2O7-type compounds, and explain the transition from the gapped spin-singlet (dimer) ground state in (CuCl)LaNb2O7 to the long-range antiferromagnetic order in (CuCl)LaTa2O7 and (CuBr)LaNb2O7 by an increase in the magnitude of the interdimer couplings J(eff)/J(4), with the (CuCl)LaM2O7 (M = Nb, Ta) compounds lying on different sides of the quantum critical point that separates the singlet and long-range-ordered magnetic ground states.

Abstract: Thermal fluctuations of single layer hydrogenated graphene (graphane) are investigated using large scale atomistic simulations. By analyzing the mean square value of the height fluctuations < h(2)> and the height-height correlation function H(q) for different system sizes and temperatures, we show that hydrogenated graphene is an unrippled system in contrast to graphene. The height fluctuations are bounded, which is confirmed by a H(q) tending to a constant in the long wavelength limit instead of showing the characteristic scaling law q(4-eta)(eta similar or equal to 0.85) predicted by membrane theory. This unexpected behavior persists up to temperatures of at least 900 K and is a consequence of the fact that in graphane the thermal energy can be accommodated by in-plane bending modes, i.e., modes involving C-C-C bond angles in the buckled carbon layer, instead of leading to significant out-of-plane fluctuations that occur in graphene.

Abstract: We derive the extended Ginzburg-Landau (GL) formalism for a clean s-wave two-band superconductor by employing a systematic expansion of the free-energy functional and the corresponding matrix gap equation in powers of the small deviation from the critical temperature tau = 1 – T/T-c. The two lowest orders of this expansion produce the equation for T-c and the standard GL theory. It is shown that in agreement with previous studies, this two-band GL theory maps onto the single-band GL model and thus fails to describe the difference in the spatial profiles of the two-band condensates. We prove that this difference appears already in the leading correction to the standard GL theory, which constitutes the extended GL formalism. We derive linear differential equations that determine the leading corrections to the band order parameters and magnetic field, discuss the validity of these equations, and consider examples of an important interplay between the band condensates. Finally, we present numerical results for the thermodynamic critical magnetic field and temperature-dependent band gaps for recent materials of interest, which are in very good agreement with those obtained from the full BCS approach in a wide temperature range. To this end, we emphasize the advantages of our extended GL theory in comparison with the often used two-component GL-like model based on an unreconstructed two-band generalization of the Gor'kov derivation.

Abstract: The electrical transport properties of a MoGe thin film with a honeycomb array of nanoscale holes are investigated. The critical current of the system shows nonmatching anomalies as a function of applied magnetic field, enabling us to distinguish between multiquanta vortices trapped in the holes and interstitial vortices located between the holes. The number of vortices trapped in each hole is found to be larger than the saturation number predicted for an isolated hole and shows a nonlinear field dependence, leading to the caging effect as predicted from the Ginzburg-Landau (GL) theory. Our experimental results are supplemented by numerical simulations based on the GL theory.

Abstract: The scattering of a Gaussian wave packet in armchair and zigzag graphene edges is theoretically investigated by numerically solving the time-dependent Schrodinger equation for the tight-binding model Hamiltonian. Our theory allows us to investigate scattering in reciprocal space, and depending on the type of graphene edge we observe scattering within the same valley, or between different valleys. In the presence of an external magnetic field, the well-known skipping orbits are observed. However, our results demonstrate that in the case of a pseudomagnetic field, induced by nonuniform strain, the scattering by an armchair edge results in a nonpropagating edge state.

Abstract: The diffusion of charged particles interacting through a repulsive Yukawa potential, exp(-r/lambda)/r, confined by a parabolic potential in the y direction and subjected to a periodic substrate potential in the x direction is investigated. Langevin dynamic simulations are used to investigate the effect of the particle density, the amplitude of the periodic substrate, and the range of the interparticle interaction potential on the diffusive behavior of the particles. We found that in general the diffusion is suppressed with increasing the amplitude of the periodic potential, but for specific values of the strength of the substrate potential a remarkable increase of the diffusion is found with increasing the periodic potential amplitude. In addition, we found a strong dependence of the diffusion on the specific arrangement of the particles, e. g., single-chain versus multichain configuration. For certain particle configurations, a reentrant behavior of the diffusion is found as a function of the substrate strength due to structural transitions in the ordering of the particles.

Abstract: Diffusive properties of a monodisperse system of interacting particles confined to a quasi-one-dimensional channel are studied using molecular dynamics simulations. We calculate numerically the mean-squared displacement (MSD) and investigate the influence of the width of the channel (or the strength of the confinement potential) on diffusion in finite-size channels of different shapes (i.e., straight and circular). The transition from single-file diffusion to the two-dimensional diffusion regime is investigated. This transition [ regarding the calculation of the scaling exponent (alpha) of the MSD <Delta x(2)(t)> proportional to t(alpha)] as a function of the width of the channel is shown to change depending on the channel's confinement profile. In particular, the transition can be either smooth (i.e., for a parabolic confinement potential) or rather sharp (i.e., for a hard-wall potential), as distinct from infinite channels where this transition is abrupt. This result can be explained by qualitatively different distributions of the particle density for the different confinement potentials.

Abstract: The spectrum of electron-phonon complexes in monolayer graphene is investigated in the presence of a perpendicular quantizing magnetic field. Despite the small electron-phonon coupling, usual perturbation theory is inapplicable for the calculation of the scattering amplitude near the threshold of optical phonon emission. Our findings, beyond perturbation theory, show that the true spectrum near the phonon-emission threshold is completely governed by new branches, corresponding to bound states of an electron and an optical phonon with a binding energy of the order of alpha omega(0), where alpha is the electron-phonon coupling and omega(0) the phonon energy. DOI: 10.1103/PhysRevLett.109.256602

Abstract: We describe investigations of the largely unexplored field of mesoscopic type-I superconductors. Micromagnetometry and 3D Ginzburg-Landau simulations of our single crystal β-tin samples in this regime reveal size- and temperature-dependent supercritical fields whose behavior is radically different from the bulk critical field HcB. We find that complete suppression of the intermediate state in medium-size samples can result in a surprising reduction of the critical field significantly below HcB. We also reveal an evolution of the superconducting-to-normal phase transition from the expected irreversible first order at low temperatures through the previously unobserved reversible first-order to a second-order transition close to Tc, where the critical field can be many times larger than HcB. Finally, we have identified striking correlations between the mesoscopic Hc3 for nucleation of surface superconductivity and the thermodynamic Hc near Tc. All these observations are entirely unexpected in the conventional type-I picture.

Abstract: Spin selectivity in angle-resolved Auger photoelectron coincidence spectroscopy (AR-APECS) is used to probe electron correlation in ferromagnetic thin films. In particular, exploiting the AR-APECS capability to discriminate Auger electron emission events characterized by valence hole pairs created either in the high or in the low total spin state, a strong correlation effect in the Fe M2,3VV Auger line shape (measured in coincidence with the Fe 3p photoelectrons) of Fe/Cu(001) thin films is detected and ascribed to interactions within the majority spin subband. Such an assignment follows from a close comparison of the experimental AR-APECS line shapes with the predictions of a model based on spin polarized density functional theory and the Cini-Sawatzky approach.

Abstract: We show that two-band superconductors harbor hidden criticality deep in the superconducting state, stemming from the critical temperature of the weaker band taken as an independent system. For sufficiently small interband coupling gamma the coherence length of the weaker band exhibits a remarkable deviation from the conventional monotonic increase with temperature, namely, a pronounced peak close to the hidden critical point. The magnitude of the peak scales as proportional to gamma(-mu), with the Landau critical exponent mu = 1/3, the same as found for the mean-field critical behavior with respect to the source field in ferromagnets and ferroelectrics. Here reported hidden criticality of multiband superconductors can be experimentally observed by, e.g., imaging of the variations of the vortex core in a broader temperature range. Similar effects are expected for the superconducting multilayers.