Previously, graphene nanoribbons set in lateral heterostructures with hexagonal boron nitride were predicted to support topologically protected states at low energy. We investigate how robust the transport properties of these states are against lattice disorder. We find that forms of disorder that do not couple the two valleys of the zigzag graphene nanoribbon do not impact the transport properties at low bias, indicating that these lateral heterostructures are very promising candidates for chip-scale conducting interconnects. Forms of disorder that do couple the two valleys, such as vacancies in the graphene ribbon, or substantial inclusions of armchair edges at the graphene-hexagonal boron nitride interface will negatively affect the transport. However, these forms of disorder are not commonly seen in current experiments.
We investigate the extent to which the class of Dirac materials in two-dimensions provides general statements about the behavior of both fermionic and bosonic Dirac quasiparticles in the interacting regime. For both quasiparticle types, we find common features for the interaction induced renormalization of the conical Dirac spectrum. We perform the perturbative renormalization analysis and compute the self-energy for both quasiparticle types with different interactions and collate previous results from the literature whenever necessary. Guided by the systematic presentation of our results in table1, we conclude that long-range interactions generically lead to an increase of the slope of the single-particle Dirac cone, whereas short-range interactions lead to a decrease. The quasiparticle statistics does not qualitatively impact the self-energy correction for long-range repulsion but does affect the behavior of short-range coupled systems, giving rise to different thermal power-law contributions. The possibility of a universal description of the Dirac materials based on these features is also mentioned.
We consider tunneling of quasiparticles through a rectangular quantum well, subject to periodic driving. The quasiparticles are the itinerant charges in two-dimensional and three-dimensional semimetals having a quadratic bandtouching (QBT) point in the Brillouin zone. To analyze the time-periodic Hamiltonian, we assume a non-adiabatic limit where the Floquet theorem is applicable. By deriving the Floquet scattering matrices, we chalk out the transmission and shot noise spectra of the QBT semimetals. The spectra show Fano resonances, which we identify with the (quasi)bound states of the systems.
Understanding how spins move in time and space is the aim of both fundamental and applied research in modern magnetism. Over the past three decades, research in this field has led to technological advances that have had a major impact on our society, while improving the understanding of the fundamentals of spin physics. However, important questions still remain unanswered, because it is experimentally challenging to directly observe spins and their motion with a combined high spatial and temporal resolution. In this article, we present an overview of the recent advances in x-ray microscopy that allow researchers to directly watch spins move in time and space at the microscopically relevant scales. We discuss scanning x-ray transmission microscopy (STXM) at resonant soft x-ray edges, which is available at most modern synchrotron light sources. This technique measures magnetic contrast through the x-ray magnetic circular dichroism (XMCD) effect at the resonant absorption edges, while focusing the x-ray radiation at the nanometre scale, and using the intrinsic pulsed structure of synchrotron-generated x-rays to create time-resolved images of magnetism at the nanoscale. In particular, we discuss how the presence of spin currents can be detected by imaging spin accumulation, and how the magnetisation dynamics in thin ferromagnetic films can be directly imaged. We discuss how a direct look at the phenomena allows for a deeper understanding of the the physics at play, that is not accessible to other, more indirect techniques. Finally, we present an overview of the exciting opportunities that lie ahead to further understand the fundamentals of novel spin physics, opportunities offered by the appearance of diffraction limited storage rings and free electron lasers.
Despite the now vast body of two-dimensional materials under study, bilayer graphene remains unique in two ways: it hosts a simultaneously tunable band gap and electron density; and stems from simple fabrication methods. These two advantages underscore why bilayer graphene is critical as a material for optoelectronic applications. In the work that follows, we calculate the one-and two-photon absorption coefficients for degenerate interband absorption in a graphene bilayer hosting an asymmetry gap and adjustable chemical potential-all at finite temperature. Our analysis is comprehensive, characterizing one-and two-photon absorptive behavior over wide ranges of photon energy, gap, chemical potential, and thermal broadening. The two-photon absorption coefficient for bilayer graphene displays a rich structure as a function of photon energy and band gap due to the existence of multiple absorption pathways and the nontrivial dispersion of the low energy bands. This systematic work will prove integral to the design of bilayer-graphene-based nonlinear optical devices.
I derive a dual description of lattice fermions, specifically focusing on the t-J and Hubbard models, that allow diagrammatic techniques to be employed efficiently in the strongly correlated regime, as well as for systems with a restricted Hilbert space. These constructions are based on spin-charge transformation, where the lattice fermions of the original model are mapped onto spins and spin-less fermions. This mapping can then be combined with Popov-Fedotov fermionisation, where the spins are mapped onto lattice fermions with imaginary chemical potential. The resulting models do not contain any large expansion parameters, even for strongly correlated systems. Also, they exhibit dramatically smaller corrections to the density matrix from nonlinear terms in the Hamiltonian. The combination of these two properties means that they can be addressed with diagrammatic methods, including simulation techniques based on stochastic sampling of diagrammatic expansions.
We show that topology is a very effective tool, to construct classical Hamiltonian time crystals. For this we numerically analyze a general class of time crystalline Hamiltonians that are designed to model the dynamics of molecular closed strings. We demonstrate how the time crystalline qualities of a closed string are greatly enhanced when the string becomes knotted. The Hamiltonians that we investigate include a generalized Kratky-Porod wormlike chain model in combination with long range Coulomb and Lennard-Jones interactions. Such energy functions are commonplace in coarse grained molecular modeling. Thus we expect that physical realizations of Hamiltonian time crystals can be constructed in terms of knotted ring molecules.
The application of electric fields is a promising strategy for in situ control of friction. While there have recently been many experimental studies on friction under the influence of electric fields, theoretical understanding is very limited. Recently, we introduced a simple theoretical model for friction under electrochemical conditions that focused on the interaction of a force microscope tip with adsorbed molecules whose orientation was dependent on the applied electric field. Here we focus on the effects of anchoring of the molecules on friction. We show that anchoring affects the intensity and width of the peak in the friction that occurs near a reorientation transition of adsorbed molecules, and explain this by comparing the strength of molecule-molecule and molecule-tip interactions. We derive a dispersion relation for phonons in the layer of adsorbed molecules and demonstrate that it can be used to understand important features of the frictional response.
Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical challenges. In this article we present the projector augmented-wave (PAW) method as implemented in the GPAW program package (https://wiki.fysik.dtu.dk/gpaw) using a uniform real-space grid representation of the electronic wavefunctions. Compared to more traditional plane wave or localized basis set approaches, real-space grids offer several advantages, most notably good computational scalability and systematic convergence properties. However, as a unique feature GPAW also facilitates a localized atomic-orbital basis set in addition to the grid. The efficient atomic basis set is complementary to the more accurate grid, and the possibility to seamlessly switch between the two representations provides great flexibility. While DFT allows one to study ground state properties, time-dependent density-functional theory (TDDFT) provides access to the excited states. We have implemented the two common formulations of TDDFT, namely the linear-response and the time propagation schemes. Electron transport calculations under finite-bias conditions can be performed with GPAW using non-equilibrium Green functions and the localized basis set. In addition to the basic features of the real-space PAW method, we also describe the implementation of selected exchange-correlation functionals, parallelization schemes, Delta SCF-method, x-ray absorption spectra, and maximally localized Wannier orbitals.
Yb-Cd (Tsai-type) quasicrystals constitute the largest icosahedral quasicrystal family where Yb can be replaced by other rare earth elements (RE) and Cd by pairs of p- and d-block elements. YbCd6 is a prototype 1/1 Tsai-type approximant phase which has a similar local structure to the Yb-Cd quasicrystal. In this study, the syntheses of Yb15.78Au65.22Ge19.00, Gd14.34Au67.16Ge18.5 and Gd14.19Au69.87Si15.94 Tsai-type 1/1 quasicrystal approximants are optimized using the self-flux technique. The crystal structures of the compounds are refined by collecting single crystal x-ray diffraction data. The structural refinements indicated that the compounds are essentially isostructural with some differences at their cluster centers. The basic polyhedral cluster unit in all the three compounds can be described by concentric shells of icosahedra symmetry and of disordered tetrahedra and/or a rare earth atom at the cluster center. Furthermore, the thermoelectric properties of the compounds are probed and their dimensionless figures of merit are calculated at different temperatures. A significant difference is observed in their thermoelectric properties, which could arise due to the slight difference in their crystal structure and chemical composition, as we move from Ge to Si and/or Gd to Yb. Therefore, this study shows the systematic effect of the chemical substitution of structurally similar materials on their thermoelectric properties.
X-ray absorption and resonant inelastic x-ray scattering spectra of LaPt2Si2 single crystal at the Si 2p and La 4d edges are presented. The data are interpreted in terms of density functional theory, showing that the Si spectra can be described in terms of Si s and d local partial density of states (LPDOS), and the La spectra are due to quasi-atomic local 4f excitations. Calculations show that Pt d-LPDOS dominates the occupied states, and a sharp localized La f state is found in the unoccupied states, in line with the observations.
Entanglement of two different quantum orders is of an interest of the modern condensed matter physics. One of the examples is the dynamical multiferroicity, where fluctuations of electric dipoles lead to magnetization. We investigate this effect at finite temperature and demonstrate an elevated magnetic response of a ferroelectric near the ferroelectric quantum critical point (FE QCP). We calculate the magnetic susceptibility of a bulk sample on the paraelectric side of the FE QCP at finite temperature and find enhanced magnetic susceptibility near the FE QCP. We propose quantum paraelectric strontium titanate as a candidate material to search for dynamic multiferroicity. We estimate the magnitude of the magnetic susceptibility for this material and find that it is detectable experimentally.
Surprisingly, magnetoquantum oscillations (MQOs) characteristic of a metal with a Fermi surface have been observed in measurements of the topological Kondo insulator SmB6. As these MQO have only been observed in measurements of magnetic torque (dHvA) and not in measurements of magnetoresistance (SdH), a debate has arisen as to whether the MQO are an extrinsic effect arising from rare-earth impurities, defects, and/or aluminum inclusions or an intrinsic effect revealing the existence of charge-neutral excitations. We report here the first observation of MQO in the low-temperature specific heat of SmB6. The observed frequencies and their angular dependence for these flux-grown samples are consistent with previous results based on magnetic torque for SmB6 but the inferred effective masses are significantly larger than previously reported. Such oscillations can only be observed if the MQO are of bulk thermodynamic origin; the measured magnetic-field dependent oscillation amplitude and effective mass allow us to rule out suggestions of an extrinsic, aluminum inclusion-based origin for the MQO.
We present a novel approach to reverse Monte Carlo (RMC) modeling, SpecSwap-RMC, specifically applicable to structure modeling based on properties that require significant computer time to evaluate. In this approach pre-computed property data from a discrete set of local configurations are used and the configuration space is expressed in this basis. Atomistic moves are replaced with swap moves of contributions to a sample set representing the state of the simulated system. We demonstrate the approach by fitting jointly and separately the EXAFS signal and x-ray absorption spectrum (XAS) of ice Ih using a SpecSwap sample set of 80 configurations from a library of 1382 local structures with associated pre-computed spectra. As an additional demonstration we compare SpecSwap and FEFFIT fits of EXAFS data on crystalline copper, finding excellent agreement. SpecSwap-RMC thus extends RMC structure modeling to any property that can be computed from a structure irrespective of computational expense, but at the cost of a reduced configuration space. The method is general enough that it can be applied to any sets of computed properties, not necessarily limited to structure determination.
The nucleosome core particle (NCP) is the basic building block of chromatin. Under the influence of multivalent cations, isolated mononucleosomes exhibit a rich phase behaviour forming various columnar phases with characteristic NCP-NCP stacking. NCP stacking is also a regular element of chromatin structure in vivo. Understanding the mechanism of nucleosome stacking and the conditions leading to self-assembly of NCPs is still incomplete. Due to the complexity of the system and the need to describe electrostatics properly by including the explicit mobile ions, novel modelling approaches based on coarse-grained (CG) methods at the multiscale level becomes a necessity. In this work we present a multiscale CG computer simulation approach to modelling interactions and self-assembly of solutions of NCPs induced by the presence of multivalent cations. Starting from continuum simulations including explicit three-valent cobalt(III) hexammine (CoHex(3+)) counterions and 20 NCPs, based on a previously developed advanced CG NCP model with one bead per amino acid and five beads per two DNA base pair unit (Fan et al 2013 PLoS One 8 e54228), we use the inverse Monte Carlo method to calculate effective interaction potentials for a 'super-CG' NCP model consisting of seven beads for each NCP. These interaction potentials are used in large-scale simulations of up to 5000 NCPs, modelling self-assembly induced by CoHex(3+). The systems of 'super-CG' NCPs form a single large cluster of stacked NCPs without long-range order in agreement with experimental data for NCPs precipitated by the three-valent polyamine, spermidine(3+).
In this paper, we investigate the XY model in the presence of an additional potential term that independently tunes the vortex fugacity favouring their nucleation. By increasing the strength of this term and thereby the vortex chemical potential µ, we observe significant changes in the phase diagram with the emergence of a normal vortex-antivortex lattice as well as a superconducting vortex-antivortex crystal (lattice supersolid) phase. We examine the transition lines between these two phases and the conventional non-crystalline one as a function of both the temperature and the chemical potential. Our findings suggest the possibility of a peculiar tricritical point where second-order, first-order, and infinite-order transition lines meet. We discuss the differences between the present phase diagram and previous results for two-dimensional Coulomb gas models. Our study provides important insights into the behaviour of the modified XY model and opens up new possibilities for investigating the underlying physics of unconventional phase transitions.
The symmetry breaking Freedericksz transitions, when a uniformly aligned nematic state is replaced by a homogeneously or periodically distorted state, have been extensively studied before. Here we analyse the influence of the saddle-splay elasticity on the non-linear ground state of a nematic liquid crystal in the presence of a magnetic field above the Freedericksz threshold. We identify the bifurcation point when the localized soliton-like state is linearly unstable with respect to the perturbations of the wavevector in the direction perpendicular to the initial plane of the soliton. This instability occurs only if the ratio of the saddle-splay elastic constant to the elastic modulus of nematics in the one-constant approximation is above the critical value vertical bar K-24/K vertical bar >= 0.707.
Computational thermodynamics using density functional theory ab initio codes is a powerful tool for calculating phase diagrams. The method is usually applied at the standard pressure of p = 1 bar and where the Gibbs energy is assumed to be equal to the Helmholtz energy. In this work, we have calculated the Gibbs energy in order to study the release temperature and phase modifications of MgH(2) at high pressures up to 10 GPa (100 kbar). The isotopic substitution of hydrogen with deuterium (or tritium) does not bring about any strong effects on the phase diagram. These considerations are of extreme importance for (i) the synthesis of novel substitutional magnesium based materials at high pressure and (ii) the determination of the correct reference states for the calculation of phase diagrams at high pressure. The calculated results are compared with experimental data obtained with an in situ neutron diffraction measurement.
Complex metallic alloys belong to the vast family of intermetallic compounds and are hallmarked by extremely large unit cells and, in many cases, extensive crystallographic disorder. Early studies of complex intermetallics were focusing on the elucidation of their crystal structures and classification of the underlying building principles. More recently, ab initio computational analysis and detailed examination of the physical properties have become feasible and opened new perspectives for these materials. The present review paper provides a summary of the literature data on the reported compositions with exceptional structural complexity and their properties, and highlights the factors leading to the emergence of their crystal structures and the methods of characterization and systematization of these compounds.
The ternary-arsenide compound BaCo2As2 was previously proposed to be in proximity to a quantum-critical point where long-range ferromagnetic (FM) order is suppressed by quantum fluctuations. Here we report the effect of Ir substitutions for Co on the magnetic and thermal properties of Ba(Co1-xIrx)(2)As-2 (0 <= x <= 0.25) single crystals. These compositions all crystallize in an uncollapsed body-centered-tetragonal ThCr2Si2 structure with space group I4/mmm. Magnetic susceptibility measurements reveal clear signatures of short-range FM ordering for x > 0.11 below a nearly composition-independent characteristic temperature T-cl approximate to 13 K. The small variation of T-cl with x, thermomagnetic irreversibility between zero-field-cooled and field-cooled magnetic susceptibility versus T, the occurrence of hysteresis in magnetization versus field isotherms at low field and temperature, and very small spontaneous and remanent magnetizations mu(B)/f.u. together indicate that the FM response arises from short-range FM ordering of FM spin clusters as previously inferred to occur in Ca(Co1-xIrx)(2-y)As-2. Heat-capacity C-p(T) data do not exhibit any clear feature around T-cl, consistent with the very small moments of the FM clusters. The C-p(T) in the paramagnetic temperature regime 25-300 K is well described by the sum of a Sommerfeld electronic contribution and Debye and Einstein lattice contributions where the latter lattice contribution suggests the presence of low-frequency optic modes associated with the heavy Ba atoms in the crystals.
The quantization of magnetic flux in superconductors is usually seen as vortices penetrating the sample. While vortices are unstable in bulk type I superconductors, restricting the superconductor causes a variety of vortex structures to appear. We present a systematic study of giant vortex states in type I superconductors obtained by numerically solving the Ginzburg-Landau equations. The size of the vortices is seen to increase with decreasing film thickness. In type I superconductors, giant vortices appear at intermediate thicknesses but they do not form a well-defined vortex lattice. In the thinnest type I films, singly quantized vortices seem to be stabilized by the geometry of the sample instead of an increase in the effective Ginzburg-Landau parameter.
We studied the structural, magnetic and electronic properties of SrFeO3-delta (SFO) thin films and SrFeO3-delta/La2/3Ca1/3MnO3 (LCMO) superlattices that have been grown with pulsed laser deposition (PLD) on La0.3Sr0.7Al0.65Ta0.35O3 (LSAT) substrates. X-ray reflectometry and scanning transmission electron microscopy (STEM) confirm the high structural quality of the films and flat and atomically sharp interfaces of the superlattices. The STEM data also reveal a difference in the interfacial layer stacking with a SrO layer at the LCMO/SFO and a LaO layer at the SFO/LCMO interfaces along the PLD growth direction. The x-ray diffraction (XRD) data suggest that the as grown SFO films and SFO/LCMO superlattices have an oxygen-deficient SrFeO3-delta structure with I4/mmm space group symmetry (delta <= 0.2). Subsequent ozone annealed SFO films are consistent with an almost oxygen stoichiometric structure (delta approximate to 0). The electronic and magnetic properties of these SFO films are similar to the ones of corresponding single crystals. In particular, the as grown SrFeO3-delta films are insulating whereas the ozone annealed films are metallic. The magneto-resistance effects of the as grown SFO films have a similar magnitude as in the single crystals, but extend over a much wider temperature range. Last but not least, for the SFO/LCMO superlattices we observe a rather large exchange bias effect that varies as a function of the cooling field.
We investigate the sub gap properties of a three terminal Josephson T-junction composed of topologically superconducting wires connected by a normal metal region. This system naturally hosts zero energy Andreev bound states which are of self-conjugate Majorana nature and we show that they are, in contrast to ordinary Majorana zero modes, spatially extended in the normal metal region. If the T-junction respects time-reversal symmetry, we show that a zero mode is distributed only in two out of three arms in the junction and tuning the superconducting phases allows for transfer of the mode between the junction arms. We further provide tunneling conductance calculations showing that these features can be detected in experiments. Our findings suggest an experimental platform for studying the nature of spatially extended Majorana zero modes.
We theoretically investigate Josephson junctions with a phase shift of pi in various proximity induced one-dimensional superconductor models. One of the salient experimental signatures of topological superconductors, namely the fractionalized 4 pi periodic Josephson effect, is closely related to the occurrence of a characteristic zero energy bound state in such junctions. We make a detailed analysis of a more general type of pi-junctions coined 'phase winding junctions' where the phase of the order parameter rotates by an angle pi while its absolute value is kept finite. Such junctions have different properties, also from a topological viewpoint, and there are no protected zero energy modes. We compare the phenomenology of such junctions in topological (p-wave) and trivial (s-wave) superconducting wires, and briefly discuss possible experimental probes. Furthermore, we propose a topological field theory that gives a minimal description of a wire with defects corresponding to p-junctions. This effective theory is a one-dimensional version of similar theories describing Majorana bound states in half-vortices of two-dimensional topological superconductors.
We study the effects of temperature and sliding velocity on superlubricity in numerical simulations of the Frenkel-Kontorova model. We show that resonant excitations of the phonons in an incommensurate sliding body lead to an effective friction and to thermal equilibrium with energy distributed over the internal degrees of freedom. For finite temperature, the effective friction can be described well in terms of a viscous damping force, with a damping coefficient that emerges naturally from the microscopic dynamics. This damping coefficient is a non-monotonic function of the sliding velocity which peaks around resonant velocities and increases with temperature. At low velocities, it remains finite and nonzero, indicating the preservation of superlubricity in the zero-velocity limit. Finally, we propose experimental systems in which our results could be verified.
We investigate solid lubrication of graphene and graphene flakes using atomistic moleculardynamics simulations. We find that graphene flakes yield lower friction than graphene as a result of a collective mechanism that emerges from the independent behaviour of the flakes. By freezing out different degrees of freedom of the flakes, we are able to attribute the low friction to non-simultaneous slipping of the individual flakes. We also compare the results of the atomistic simulations to those of a simplified two-dimensional model and find that the behaviour of the latter is strongly dependent on parameters, which emerge naturally from the atomistic simulations.
Spin-orbit mediated phonon relaxation in a two-dimensional quantum dot is investigated using different confining potentials. Elliptical harmonic oscillator and cylindrical well results are compared to each other in the case of a two-electron GaAs quantum dot subjected to a tilted magnetic field. The lowest energy set of two-body singlet and triplet states are calculated including spin-orbit and magnetic effects. These are used to calculate the phonon induced transition rate from the excited triplet to the ground state singlet for magnetic fields up to where the states cross. The roll of the cubic Dresselhaus effect, which is found to be much more important than previously assumed, and the positioning of 'spin hot-spots' are discussed and relaxation rates for a few different systems are exhibited.
X-ray photoelectron spectroscopy (XPS) is a powerful tool for surface and interface analysis, providing the elemental composition of surfaces and the local chemical environment of adsorbed species. Conventional XPS experiments have been limited to ultrahigh vacuum (UHV) conditions due to a short mean free path of electrons in a gas phase. The recent advances in instrumentation coupled with third-generation synchrotron radiation sources enables in situ XPS measurements at pressures above 5 Torr. In this paper, we describe the basic design of the ambient pressure XPS setup that combines differential pumping with an electrostatic focusing. We present examples of the application of in situ XPS to studies of water adsorption on the surface of metals and oxides including Cu(110), Cu(111), TiO2(110) under environmental conditions of water vapor pressure. On all these surfaces we observe a general trend where hydroxyl groups form first, followed by molecular water adsorption. The importance of surface OH groups and their hydrogen bonding to water molecules in water adsorption on surfaces is discussed in detail.