Abstract: Magnetotransport properties of a pseudomorphic GsAs/Ga0.8In0.2As/Ga0.75Al0.25As heterostructure are investigated in pulsed magnetic fields up to 50 T and at temperatures of T = 1.4 and 4.2 K. The structure studied consists of a Si delta layer parallel to a Ga0.8In0.2As quantum well (QW). The dark electron density of the structure is n(c) = 1.67 x 10(16) m(-2). By illumination the density can be increased up to a factor of 4; this way the second subband in the Ga0.08In0.2As QW can become populated as well as the Si delta layer. The presence of electrons in the delta layer results in drastic changes in the transport data, especially at magnetic fields beyond 30 T. The phenomena observed are interpreted as (i) magnetic freeze-out of carriers in the delta layer when a low density of electrons is present in the delta layer, and (ii) quantization of the electron motion in the two-dimensional electron gases in both the Ga0.8In0.2As QW and the Si delta layer in the case of high densities. These conclusions are corroborated by the numerical results of our theoretical model. We obtain satisfactory agreement between model and experiment.

Abstract: Magneto-optical (MO) properties of bi- and tri-layer graphene are investigated utilizing terahertz time-domain spectroscopy (THz TDS) in the presence of a strong magnetic field at room-temperature. In the Faraday configuration and applying optical polarization measurements, we measure the real and imaginary parts of the longitudinal and transverse MO conductivities of different graphene samples. The obtained experimental data fits very well with the classical MO Drude formula. Thus, we are able to obtain the key sample and material parameters of bi- and tri-layer graphene, such as the electron effective mass, the electronic relaxation time and the electron density. It is found that in high magnetic fields the electronic relaxation time tau for bi- and tri-layer graphene increases with magnetic field B roughly in a form tau similar to B-2. Most importantly, we obtain the electron effective mass for bi- and tri-layer graphene at room-temperature under non-resonant conditions. This work shows how the advanced THz MO techniques can be applied for the investigation into fundamental physics properties of atomically thin 2D electronic systems.

Abstract: Magnet0transport measurements in pulsed fields up to 46 T and at temperatures between 1.4 and 210 K have been performed on thin semimetallic epitaxial layers of Sc1-xErxAs buried inside insulating GaAs. A consistent description is obtained of the magnetic field dependence of the Hall resistance and the different frequencies of the Shubnikov-de Hass oscillations.

Abstract: Large-scale atomistic simulations using the reactive force field approach are implemented to investigate the thermomechanical properties of fluorinated graphene (FG). A set of parameters for the reactive force field potential optimized to reproduce key quantum mechanical properties of relevant carbon-fluorine cluster systems are presented. Molecular dynamics simulations are used to investigate the thermal rippling behavior of FG and its mechanical properties and compare them with graphene, graphane and a sheet of boron nitride. The mean square value of the height fluctuations < h(2)> and the height-height correlation function H(q) for different system sizes and temperatures show that FG is an unrippled system in contrast to the thermal rippling behavior of graphene. The effective Young's modulus of a flake of fluorinated graphene is obtained to be 273 N/m and 250 N/m for a flake of FG under uniaxial strain along armchair and zigzag directions, respectively. DOI: 10.1103/PhysRevB.87.104114

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: Iron carbides play a crucial role in steel manufacturing and processing and to a large extent determine the physical properties of steel products. The modified embedded atom method (MEAM) in combination with Lee's Fe-C potential is a good candidate for molecular dynamics simulations on larger Fe-C systems. Here, we investigate the stability and crystal structures of pure iron and binary iron carbides using MEAM and compare them with the experimental data and quantum-mechanical density functional theory calculations. The analysis shows that the Fe-C potential gives reasonable results for the relative stability of iron and iron carbides. The performance of MEAM for the prediction of the potential energy and the calculated lattice parameters at elevated temperature for pure iron phases and cementite are investigated as well. The conclusion is that Lee's MEAM Fe-C potential provides a promising basis for further molecular dynamics simulations of Fe-C alloys and steels at lower temperatures (up to 800 K).

Abstract: Infrared absorption spectra of polyhedral and platelet oxygen precipitates are analyzed using a modified Day-Thorpe approach (J. Phys.: Condens. Matter 11 (1999) 2551). The aspect ratio has been determined by TEM measurements. The reduced spectral function and the stoichiometry are extracted from the absorption spectra and the concentration of precipitated interstitial oxygen. One set of spectra reveal a Frohlich frequency around 1100 cm(-1) and another around 1110-1120 cm(-1). It is shown that the shift in the Frohlich frequency is not due to a different stoichiometry, but due to the detailed structure in the reduced spectral function. The oxygen precipitates consist of SiO. with gammaapproximate to1.1-1.2+/-0.1. (C) 2001 Elsevier Science B.V. All rights reserved.

Abstract: In van der Waals heterostructures consisting of graphene and a substrate, lattice mismatch often leads to a moire pattern with a huge supercell, preventing its treatment within first- principles calculations. Previous theoretical works considered mostly simple stacking models such as AB, AA with straining the lattice of graphene to match that of the substrate. Here, we propose a moire superlattice build from graphene and porous graphene or graphyne like monolayers, having a lower interlayer binding energy, needing little strain in order to match the lattices. In contrast to the results from the simple stacking models, the present ab initio calculations for the moire superlattices show different properties in lattice structure, energy, and band structures. For example, the Dirac cone at the K point is preserved and a linear energy dispersion near the Fermi level is obtained.

Abstract: In this work we present an alternative way to look at electron diffraction in a transmission electron microscope.
Instead of writing the scattering amplitude in Fourier space as a set of plane waves,we use the cylindrical Fourier transform to describe the scattering amplitude in a basis of orbital angular momentum (OAM) eigenstates. We show how working in this framework can be very convenient when investigating, e.g., rotation and screw-axis symmetries. For the latter we find selection rules on the OAM coefficients that unambiguously reveal the handedness of the screw axis. Detecting the OAM coefficients of the scattering amplitude thus offers the possibility to detect the handedness of crystals without the need for dynamical simulations, the thickness of the sample, nor the exact crystal structure. We propose an experimental setup to measure the OAM components where an image of the crystal is taken after inserting a spiral phase plate in the diffraction plane and perform multislice simulations on α quartz to demonstrate how the method indeed reveals the chirality. The experimental feasibility of the technique is discussed together with its main advantages with respect to chirality determination of screw axes. The method shows how the use of a spiral phase plate can be extended from a simple phase imaging technique to a tool to measure the local OAM decomposition of an electron wave, widening the field of interest well beyond chiral space group determination.

Abstract: In this paper, we show that the apparent delocalization of the conduction band reported from first-principles simulations for the high-mobility amorphous oxide semiconductor InGaZnO4 (a-IGZO) is an artifact induced by the periodic conditions imposed to the model. Given a sufficiently large unit-cell dimension (over 40 angstrom), the conduction band becomes localized. Such a model size is up to four times the size of commonly used models for the study of a-IGZO. This finding challenges the analyses done so far on the nature of the defects and on the interpretation of numerous electrical measurements. In particular, we re-interpret the meaning of the computed effective mass reported so far in literature. Our finding also applies to materials such as SiZnSnO, ZnSnO, InZnSnO, In2O3 or InAlZnO4 whose models have been reported to display a fully delocalized conduction band in the amorphous phase.

Abstract: In this article we study excitons and trions in fractional dimensional spaces using the model suggested by C. Palmer [ J. Phys. A: Math. Gen. 37 6987 (2004)] through variational quantum Monte Carlo. We present a direct approach for estimating the exciton binding energy and discuss the von Neumann rejection- and Metropolis sampling methods. A simple variational estimate of trions is presented which shows good agreement with previous calculations done within the fractional dimensional model presented by D. R. Herrick and F. H. Stillinger [ Phys. Rev. A 11 42 (1975) and J. Math. Phys. 18 1224 (1977)]. We explain the spatial physics of the positive and negative trions by investigating angular and inter-atomic distances. We then examine the wave function and explain the differences between the positive and negative trions with heavy holes. As applications of the fractional dimensional model we study three systems: First we apply the model to estimate the energy of the hydrogen molecular ion H2+. Then we estimate trion binding energies in GaAs-based quantum wells and we demonstrate a good agreement with other theoretical work as well as experimentally observed binding energies. Finally, we apply the results to carbon nanotubes. We find good agreement with recently observed binding energies of the positively charged trion.

Abstract: In the limit of strong electron-phonon coupling, we use either a Pekar-type or an oscillator wave function for the center-of-mass coordinate and either a Coulomb or an oscillator wave function for the relative coordinate, and are able to reproduce all the results from the literature for the large-bipolaron binding energy. Lower bounds are constructed for the critical ratio eta(c) of dielectric constants below which bipolarons can exist. It is found that, in the strong-coupling limit, the stability region for bipolaron formation is much larger in two dimensions (2D) than in 3D. We introduce a model that combines the averaging of the relative coordinate over the asymptotically best wave function with a path-integral treatment of the center-of-mass motion. The stability region for bipolaron formation is increased compared with the full path-integral treatment at large values of the coupling constant alpha. The critical values are alpha(c) almost-equal-to 9.3 in 3D and alpha(c) almost-equal-to 4.5 in 2D. Phase diagrams for the presented models are also obtained in both 2D and 3D.

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: In 1976, Larkin and Ovchinnikov [Zh. Eksp. Teor. Fiz. 68, 1915 (1975) [Sov. Phys.–JETP 41, 960 (1976)]] predicted that vortex matter in superconductors driven by an electrical current can undergo an abrupt dynamic transition from a flux-flow regime to a more dissipative state at sufficiently high vortex velocities. Typically, this transition manifests itself as a large voltage jump at a particular current density, so-called instability current density J∗, which is smaller than the depairing current. By tuning the effective pinning strength in Al films, using an artificial periodic pinning array of triangular holes, we show that a unique and well-defined instability current density exists if the pinning is strong, whereas a series of multiple voltage transitions appear in the relatively weaker pinning regime. This behavior is consistent with time-dependent Ginzburg-Landau simulations, where the multiple-step transition can be unambiguously attributed to the progressive development of vortex chains and subsequently phase-slip lines. In addition, we explore experimentally the magnetic braking effects, caused by a thick Cu layer deposited on top of the superconductor, on the instabilities and the vortex ratchet effect.

Abstract: Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption process by increasing the binding energy at the sites closest to the substitutional species. It is also found that doping does not induce magnetism despite the odd number of electrons per atom introduced by the foreign species, and that it quenches the paramagnetic response of chemisorbed H atoms on graphene. Overall, the effects are similar for B and N doping, with only minor differences in the adsorption energetics due to different sizes of the dopant atoms and the accompanying lattice distortions.