Abstract: We investigate the adsorption process of small molecules on graphene through first-principles calculations and show the presence of two main charge transfer mechanisms. Which mechanism is the dominant one depends on the magnetic properties of the adsorbing molecules. We explain these mechanisms through the density of states of the system and the molecular orbitals of the adsorbates, and demonstrate the possible difficulties in calculating the charge transfer from first principles between a graphene sheet and a molecule. Our results are in good agreement with experiment.

Abstract: We present model calculations based on a coherent tunneling picture, which reproduce well both the single-particle energy level position and the resonant current strength at two typical anticrossings, one involving two levels and the other three levels in a coherent mixer composed of two weakly coupled vertical quantum dots. An essential ingredient is the inclusion of higher degree terms to account for deviations from an ideal elliptical parabolic confining potential in realistic dots. We also calculate density plots of the mixed states for the modified potential.

Abstract: The discrete shell structure of vortex matter strongly influences the flux dynamics in mesoscopic superconducting Corbino disks. While the dynamical behavior is well understood in large and in very small disks, in the intermediate-size regime it occurs to be much more complex and unusual, due to (in)commensurability between the vortex shells. We demonstrate unconventional vortex dynamics (inversion of shell velocities with respect to the gradient driving force) and angular melting (propagating from the boundary where the shear stress is minimum, towards the center) in mesoscopic Corbino disks.

Abstract: Antagonistic symmetries of superconducting polygons and their induced multivortex states in a homogeneous magnetic field may lead to the appearance of antivortices in the vicinity of the superconducting/normal-state boundary (where mesoscopic confinement is particularly strong). Resulting vortex-antivortex (V-Av) molecules match the sample symmetry but are extremely sensitive to defects and fluctuations and remain undetected experimentally. Here we show that V-Av states can reappear deep in the superconducting state due to an array of perforations in a polygonal setting, surrounding a central hole. Such states are no longer caused by the symmetry of the sample but rather by pinning itself, which prevents the vortex-antivortex annihilation. As a result, even micron size, clearly spaced V-Av molecules can be stabilized in large mesoscopic samples.

Abstract: We investigate localized electron and hole states in parabolic quantum dots of biased graphene bilayers in the presence of a perpendicular magnetic field. These quantum dots can be created by means of nanostructured gates or by position-dependent doping, which can create a gap in the otherwise gapless dispersion of a graphene bilayer. Numerical results show the energy levels of confined electrons and holes as a function of the dot parameters and the magnetic field. Remarkable crossings of energy levels are found.

Abstract: We study single- and two-electron parabolic quantum dots in the presence of linear Dresselhaus and Rashba spin-orbit interactions. Contributions of both types of spin-orbit coupling are investigated in the context of the spin polarization of the system at high magnetic fields. We demonstrate that for negative Landé factors the effect of the Dresselhaus coupling is suppressed at high magnetic field, which for structures without inversion asymmetry leads to a completely spin-polarized system and a strict antisymmetry of the wave functions with respect to the interchange of spatial-electron coordinates. For negative Landé factor the Rashba coupling is preserved at high field and consequently the spin polarization of the systems as well as the spatial antisymmetry of the two-electron wave function remain approximate.

Abstract: From a numerical solution of the Bogoliubov-de Gennes equations, we investigate an interplay of the transverse discrete modes with a longitudinal supercurrent in a metallic cylindrical superconducting nanowire. The superconductor-to-normal transition induced by a longitudinal superflow of electrons is found to occur as a cascade of jumps in the order parameter (supercurrent and superfluid density) as a function of the superfluid velocity for diameters d<1015 nm (for Al parameters) and sufficiently low temperatures T<0.30.4Tc, with Tc the critical temperature. When approaching Tc, the jumps are smoothed into steplike but continuous drops. A similar picture occurs for d>1520 nm. Only when the diameter exceeds 5070 nm the quantum-size cascades are fully washed out, and we arrive at the mesoscopic regime. Below this regime the critical current density jc exhibits the quantum-size oscillations with pronounced resonant enhancements: the smaller the diameter, the more significant is the enhancement. Thickness fluctuations of real samples will smooth out such oscillations into an overall growth of jc with decreasing nanowire diameter.

Abstract: In principle, transport of charged carriers in nanometer sized solid-state devices can be fully characterized once the non-equilibrium distribution function describing the carrier ensemble is known. In this light, we have revisited the Boltzmann and the Wigner distribution functions and the framework in which they emerge from the classical respectively quantum mechanical Liouville equation. We have assessed the method of the characteristic curves as a potential workhorse to solve the time dependent Boltzmann equation for carriers propagating through spatially non-uniform systems, such as nanodevices. In order to validate the proposed solution strategy, we numerically solve the Boltzmann equation for a one-dimensional conductor mimicking the basic features of a biased low-dimensional transistor operating in the on-state. Finally, we propose a computational scheme capable of extending the benefits of the above mentioned solution strategy when it comes to solve the Wigner-Liouville equation.

Abstract: By using a model Hamiltonian with competing antiferromagnetic (AFM) and d-wave superconductivity orders, the impurity-induced structures of orders in d-wave superconductors is investigated. We find that the transition between one-dimensional stripe and two-dimensional checkerboardlike modulation around a single nonmagnetic impurity can take place as the strength of the AFM interaction U or the impurity scattering strength V0 is varied. It is also found that the impurity-induced stripe can first transit to checkerboardlike modulation and then disappears with increasing the next-nearest-neighbor hopping strength |t|. Phase diagrams of V0 versus U and |t| for various modulations of the spin order are presented. In addition, the quantum interference effect on the modulations of orders due to two strong nonmagnetic impurities is briefly examined, and the checkerboardlike and quasistripe patterns can occur depending on the sites where two impurities are placed.

Abstract: We investigate theoretically the charge and spin transport in quantum wires grown along different crystallographic planes in the presence of the Rashba spinorbit interaction (RSOI) and the Dresselhaus spinorbit interaction (DSOI). We find that changing the crystallographic planes leads to a variation of the anisotropy of the conductance due to a different interplay between the RSOI and DSOI, since the DSOI is induced by bulk inversion asymmetry, which is determined by crystallographic plane. This interplay depends sensitively on the crystallographic planes, and consequently leads to the anisotropic charge and spin transport in quantum wires embedded in different crystallographic planes.

Abstract: From the theory of many-electron states in atoms, we know that there exists a strong Coulomb repulsion, which results in the electronic term structure of atoms and is responsible for Hunds rules. By expanding the Coulomb on-site repulsion into a multipolar series, we derive this interaction and show that it is also present in solids as a correlation effect, which means that the interaction requires a multideterminant version of the Hartree-Fock method. Of particular interest is the case where this interaction couples states of localized ( f) and delocalized ( s) electrons. We show that the interaction is bilinear in the creation/annihilation operators for localized electrons and bilinear in the operators for conduction electrons. To study the coupling, we consider a simple model in the framework of an effective limited configuration interaction method with one localized f-electron and one itinerant s-electron per crystal site. The on-site multipole interaction between the f- and s-electrons is explicitly taken into account. It is shown that depending on the low-lying excitation spectrum imposed by the crystal electric field, the model can lead not only to ferromagnetism but also to a nonmagnetic state. The model is relevant for solids with localized and itinerant electron states.

Abstract: Transport properties in mesoscopic networks are investigated, where the strength of the (Rashba-type) spin-orbit coupling is tuned with external gate voltages. We analyze in detail to what extent the ideal behavior and functionality of some promising network-based devices are modified by random (spin-dependent) scattering events and by thermal fluctuations. It is found that although the functionality of these devices is obviously based on the quantum coherence of the transmitted electrons, there is a certain stability: moderate level of errors can be tolerated. For mesoscopic networks made of typical semiconductor materials, we found that when the energy distribution of the input carriers is narrow enough, the devices can operate close to their ideal limits even at relatively high temperature. As an example, we present results for two different networks: one that realizes a Stern-Gerlach device and another that simulates a spin quantum walker. Finally we propose a simple network that can act as a narrow band energy filter even in the presence of random scatterers.

Abstract: he properties of Dirac electrons in a magnetic superlattice (SL) on graphene consisting of very high and thin (δ-function) barriers are investigated. We obtain the energy spectrum analytically and study the transmission through a finite number of barriers. The results are contrasted with those for electrons described by the Schrödinger equation. In addition, a collimation of an incident beam of electrons is obtained along the direction perpendicular to that of the SL. We also highlight an analogy with optical media in which the refractive index varies in space.

Abstract: We theoretically investigate resonant tunneling through S- and U-shaped nanostructured graphene nanoribbons. A rich structure of resonant tunneling peaks is found emanating from different quasi-bound states in the middle region. The tunneling current can be turned on and off by varying the Fermi energy. Tunability of resonant tunneling is realized by changing the width of the left and/or right leads and without the use of any external gates.

Abstract: Computational fluid dynamics (CFD) is a technique that is used increasingly in the biomedical field. Solving the flow equations numerically provides a convenient way to assess the efficiency of therapies and devices, ranging from cardiovascular stents and heart valves to hemodialysis workflows. Also in the respiratory field CFD has gained increasing interest, especially through the combination of three dimensional image reconstruction which results in highend patient-specific models. This paper provides an overview of clinical applications of CFD through image based modeling, resulting from recent studies performed in our center. We focused on two applications: assessment of the efficiency of inhalation medication and analysis of endobronchial valve placement. In the first application we assessed the mode of action of a novel bronchodilator in 10 treated patients and 4 controls. We assessed the local volume increase and resistance change based on the combination of imaging and CFD. We found a good correlation between the changes in volume and resistance coming from the CFD results and the clinical tests. In the second application we assessed the placement and effect of one way endobronchial valves on respiratory function in 6 patients. We found a strong patientspecific result of the therapy where in some patients the therapy resulted in complete atelectasis of the target lobe while in others the lobe remained inflated. We concluded from these applications that CFD can provide a better insight into clinically relevant therapies.