Abstract: Within a minimal model, we present analytical expressions for the eigenstates and eigenvalues of carriers confined in quantum rings in monolayer and bilayer graphene. The calculations were performed in the context of the continuum model by solving the Dirac equation for a zero width ring geometry, i.e., by freezing out the carrier radial motion. We include the effect of an external magnetic field and show the appearance of Aharonov-Bohm oscillations and of a nonzero gap in the spectrum. Our minimal model gives insight on the energy spectrum of graphene-based quantum rings and models different aspects of finite width rings.

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: The effect of trigonal warping on the transmission of electrons tunneling through potential barriers in graphene is investigated. We present calculations of the transmission coefficient for single and double barriers as a function of energy, incidence angle and barrier heights. The results show remarkable valley-dependent directional effects for barriers oriented parallel to the armchair or parallel to the zigzag direction. These results indicate that electrostatic gates can be used as valley filters in graphene-based devices.

Abstract: We present an ab initio study of the electronic structure and of the formation energies of various point defects in BaSnO3 and SrGeO3. We show that La and Y impurities substituting Ba or Sr are shallow donors with a preferred 1 + charge state. These defects have a low formation energy within all the suitable equilibrium growth conditions considered. Oxygen vacancies behave as shallow donors as well, preferring the 2 + charge state. Their formation energies, however, are higher in most growth conditions, indicating a limited contribution to conductivity. The calculated electron effective mass in BaSnO3, with a value of 0.21 me, and the very high mobility reported recently in La-doped BaSnO3 single-crystals, suggest that remarkably low scattering rates can be achieved in the latter. In the case of SrGeO3, our results point to carrier density and mobility values in the low range for typical polycrystalline TCOs, in line with experiment.

Abstract: It is well known that, in bulk, the solution of the Bogoliubovde Gennes equations is the same whether or not the HartreeFock term is included. Here the HartreeFock potential is position independent and so gives the same contribution to both the single-electron energies and the Fermi level (the chemical potential). Thus, the single-electron energies measured from the Fermi level (they control the solution) stay the same. This is not the case for nanostructured superconductors, where quantum confinement breaks the translational symmetry and results in a position-dependent HartreeFock potential. In this case its contribution to the single-electron energies depends on the relevant quantum numbers. We numerically solved the Bogoliubovde Gennes equations with the HartreeFock term for a clean superconducting nanocylinder and found a shift of the curve representing the thickness-dependent oscillations of the critical superconducting temperature to larger diameters.

Abstract: The temperature-dependent giant magnetoresistance effect is investigated in a magnetically modulated two-dimensional electron gas, which can be realized by depositing two parallel ferromagnets on the top and bottom of a heterostructure. The effective potential for electrons arising for parallel magnetization allows the electrons to resonantly tunnel through the magnetic barriers, while this is excluded in the anti-parallel situation. Such a discrepancy results in a giant magnetoresistance ratio (MRR), which can be up to 10(31)%. The MRR shows a strong dependence on temperature, but our study indicates that for realistic parameters for a GaAs heterostructure the effect can be as high as 10(4)% at 4 K.

Abstract: Quantum mechanical coupling and strain in two vertically arranged InP/InGaP quantum dots is studied as a function of the size of the dots and the spacer thickness. The strain distribution is determined by the continuum mechanical model, while the single-band effective-mass equation and the multiband k (.) p theory are employed to compute the conduction and valence band energy levels, respectively. The exciton states are obtained from an exact diagonalization approach, and we also compute the oscillator strength for recombination. We found that the light holes are confined by strain to the spacer, which is the reason that the hole states exhibit coupling at much larger distances as compared with the electrons. At small d, the doublet structure of the hole energy levels arises as a consequence of the relocation of the light hole from the matrix to the regions located-outside the stack, close to the dot-matrix interface. When d varies, the exciton ground state exhibits numerous anticrossings with other states, which are related to the changing spatial localization of the hole as a function of d. The oscillator strength of the exciton recombination is strongly reduced in a certain range of spacer thicknesses, which effectively turns a bright exciton state into a dark one. This effect is associated with anticrossings between exciton energy levels.

Abstract: We performed a numerical simulation of the dynamics of a Gaussian shaped wavepacket inside a small sized quantum ring, smoothly connected to two leads and exposed to a perturbing potential of a biased atomic force microscope tip. Using the Landauer formalism, we calculated conductance maps of this system in the case of single and two subband transport. We explain the main features in the conductance maps as due to the AFM tip influence on the wavepacket phase and amplitude. In the presence of an external magnetic field, the tip modifies the phi(0) periodic Aharonov-Bohm oscillation pattern into a phi(0)/2 periodic Al'tshuler-Aronov-Spivak oscillation pattern. Our results in the case of multiband transport suggest tip selectivity to higher subbands, making them more observable in the total

Abstract: Applying the time-dependent Ginzburg-Landau equations, transitions between metastable states of a superconducting ring are investigated in the presence of an external magnetic field. It is shown that if the ring exhibits several metastable states at a particular magnetic field, the transition from one metastable state to another one is governed by both the relaxation time of the absolute value of the order parameter tau(\psi\) and the relaxation time of the phase of the order parameter tau(phi). We found that the larger the ratio tau(\psi\)/tau(phi), the closer the final state will be to the absolute minimum of the free energy, i.e., the thermodynamic equilibrium. The transition to the final state occurs through a subsequent set of single phase slips at a particular point along the ring.

Abstract: Richardson approach provides an exact solution of the pairing Hamiltonian. This Hamiltonian is characterized by the electron-hole pairing symmetry, which is however hidden in Richardson equations. By analyzing this symmetry and using an additional conjecture, fulfilled in solvable limits, we suggest a simple expression of the ground state energy for an equally-spaced energy-level model, which is applicable along the whole crossover from the superconducting state to the pairing fluctuation regime. Solving Richardson equations numerically, we demonstrate a good accuracy of our expression.

Abstract: Results of dielectric and resonance frequency (f(r)) measurements below room temperature are presented for Pb(ZrxTi1-x)O-3, x = 0.515 and 0.520. It is shown that the temperature coefficient of f(r) changes sign from negative to positive around 210 and 265 K for x = 0.520 and 200 and 260 K for x = 0.515. Anomalies in the real part of the dielectric constant (epsilon') are observed around the same temperatures at which the temperature coefficient of f(r) changes sign because of the electrostrictive coupling between the elastic and dielectric responses. Low-temperature powder x-ray-diffraction (XRD) data, however, reveal only one transition from the tetragonal to monoclinic phase similar to that reported by Noheda et al. [Phys. Rev. B, 61, 8687 (2000)]. Electron-diffraction data, on the other hand, reveal yet another structural transition at lower temperatures corresponding to the second anomaly in the epsilon' vs T and f(r) vs T curves. This second transition is shown to be a cell-doubling transition not observed by Noheda et al. in their XRD studies. The observation of superlattice reflections raises doubts about the correctness of the Cm space group proposed by Noheda et al. for the monoclinic phase of Pb(ZrxTi(1-x))O-3 below the second transition temperature.

Abstract: In order to account explicitly for the existence of long-periodic layered structures and the strong structural relaxations in the most common binary and ternary alloys of the Bi-Sb-Te-Se system, we have developed a one-dimensional cluster expansion (CE) based on first-principles electronic structure calculations, which accounts for the Bi and Sb bilayer formation. Excellent interlayer distances are obtained with a van der Waals density functional. It is shown that a CE solely based on pair interactions is sufficient to provide an accurate description of the ground-state energies of Bi-Sb-Te-Se binary and ternary systems without making the data set of ab initio calculated structures unreasonably large. For the binary alloys A1−xQx (A=Sb, Bi; Q=Te, Se), a ternary CE yields an almost continuous series of (meta)stable structures consisting of consecutive A bilayers next to consecutive A2Q3 for 0<x<0.6. For x>0.6, the binary alloy segregates into pure Q and A2Q3. The Bi-Sb system is described by a quaternary CE and is found to be an ideal solid solution stabilized by entropic effects at T≠0 K but with an ordered structure of alternating Bi and Sb layers for x=0.5 at T=0 K. A quintuple CE is used for the ternary Bi-Sb-Te system, where stable ternary layered compounds with an arbitrary stacking of Sb2Te3, Bi2Te3, and Te-Bi-Te-Sb-Te quintuple units are found, optionally separated by mixed Bi/Sb bilayers. Electronic properties of the stable compounds were studied taking spin-orbit coupling into account.

Abstract: We report on the crystal structure of the quantum magnet CuClLaNb2O7 that was controversially described with respect to its structural organization and magnetic behavior. Using high-resolution synchrotron powder x-ray diffraction, electron diffraction, transmission electron microscopy, and band-structure calculations, we solve the room-temperature structure of this compound -CuClLaNb2O7 and find two high-temperature polymorphs. The -CuClLaNb2O7 phase, stable above 640 K, is tetragonal with asub=3.889 Å, csub =11.738 Å, and the space group P4/mmm. In the -CuClLaNb2O7 structure, the Cu and Cl atoms are randomly displaced from the special positions along the 100 directions. The phase asub2asubcsub, space group Pbmm and the phase 2asub2asubcsub, space group Pbam are stable between 640 K and 500 K and below 500 K, respectively. The structural changes at 500 and 640 K are identified as order-disorder phase transitions. The displacement of the Cl atoms is frozen upon the → transformation while a cooperative tilting of the NbO6 octahedra in the phase further eliminates the disorder of the Cu atoms. The low-temperature -CuClLaNb2O7 structure thus combines the two types of the atomic displacements that interfere due to the bonding between the Cu atoms and the apical oxygens of the NbO6 octahedra. The precise structural information resolves the controversy between the previous computation-based models and provides the long-sought input for understanding CuClLaNb2O7 and related compounds with unusual magnetic properties.

Abstract: An experimental and theoretical investigation was made of flux jumps and irreversible magnetization curves of mesoscopic Al superconducting rings. In the small magnetic-field region the change of vorticity with magnetic field can be larger than unity. This behavior is connected with the existence of several metastable states of different vorticities. The intentional introduction of a defect in the ring has a large effect on the size of the flux jumps. Calculations based on the time-dependent Ginzburg-Landau model allows us to explain the experimental results semiquantitatively.