Spin eigen-states of Dirac equation for quasi-two-dimensional electrons

Dirac equation for electrons in a potential created by quantum well is solved and the three sets of the eigen-functions are obtained. In each set the wavefunction is at the same time the eigen-function of one of the three spin operators, which do not commute with each other, but do commute with the Dirac Hamiltonian. This means that the eigen-functions of Dirac equation describe three independent spin eigen-states. The energy spectrum of electrons confined by the rectangular quantum well is calculated for each of these spin states at the values of energies relevant for solid state physics. It is shown that the standard Rashba spin splitting takes place in one of such states only. In another one, 2D electron subbands remain spin degenerate, and for the third one the spin splitting is anisotropic for different directions of 2D wave vector.     

General solution of the Dirac equation for quasi-two-dimensional electrons

The general solution of the Dirac equation for quasi-two-dimensional electrons confined in an asymmetric quantum well, is found. The energy spectrum of such a system is exactly calculated using special unitary operator and is shown to depend on the electron spin polarization. This solution contains free parameters, whose variation continuously transforms one known particular solution into another. As an example, two different cases are considered in detail: electron in a deep and in a strongly asymmetric shallow quantum well. The effective mass renormalized by relativistic corrections and Bychkov–Rashba coefficients are analytically obtained for both cases. It is demonstrated that the general solution transforms to the particular solutions, found previously (Eremko et al., 2015) with the use of spin invariants. The general solution allows to establish conditions at which a specific (accompanied or non-accompanied by Rashba splitting) spin state can be realized. These results can prompt the ways to control the spin degree of freedom via the synthesis of spintronic heterostructures with the required properties.     

Zero field spin splitting in asymmetric quantum wells

Spin splitting of asymmetric quantum wells is theoretically investigated in the absence of any electric field, including the contribution of interface-related Rashba spin-orbit interaction as well as linear and cubic Dresselhaus spin-orbit interaction. The effect of interface asymmetry on three types of spin-orbit interaction is discussed. The results show that interface-related Rashba and linear Dresselhaus spin-orbit interaction can be increased and cubic Dresselhaus spin-orbit interaction can be decreased by well structure design. For wide quantum wells, the cubic Dresselhaus spin-orbit interaction dominates under certain conditions, resulting in decreased spin relaxation time.     

Quantum transport phenomena in disordered electron systems with spin–orbit coupling in two dimensions and below

Electron transport phenomena in disordered electron systems with spin–orbit coupling in two dimensions and below are studied numerically. The scaling hypothesis is checked by analyzing the scaling of the quasi-1D localization length. A logarithmic increase of the mean conductance is also confirmed. These support the theoretical prediction that the two-dimensional metal in systems with spin–orbit coupling has a perfect conductivity. Transport through a Sierpinski carpet is also reported.     

Topological transitions in multi-band superconductors

The search for Majorana fermions has been concentrated in topological insulators or superconductors. In general, the existence of these modes requires the presence of spin–orbit interactions and of an external magnetic field. The former implies in having systems with broken inversion symmetry, while the latter breaks time reversal invariance. In a recent paper, we have shown that a two-band metal with an attractive inter-band interaction has non-trivial superconducting properties, if the k$k$-dependent hybridization is anti-symmetric in the wave-vector. This is the case, if the crystalline potential mixes states with different parities as for orbitals with angular momentum l$l$ and l+1$l+1$. In this paper we take into account the effect of an external magnetic field, not considered in the previous investigation, in a two-band metal and show how it modifies the topological properties of its superconducting state. We also discuss the conditions for the appearance of Majorana fermions in this system.     

Role of environment and confinement in quantum dissipative dynamics: A pedestrian approach

In this paper, the long time and short time behavior of a free quantum Brownian particle and of a quantum harmonic oscillator coupled to a quantum heat bath is investigated for different spectral density functions. Not only are the usual Ohmic, Drude or radiation heat bath schemes employed to derive explicit expressions for the generalized susceptibility χ(t)$\chi \left(t\right)$ and the position correlation function σ(t)$\sigma \left(t\right)$ but also the most intriguing frequency dependent heat bath spectra are considered. Emphasis is laid on the dependence on the low-frequency behavior but in some cases also the high-frequency cutoff becomes relevant. The present investigation also sheds light on the role of boundary in long time and short time behavior of quantum dissipative systems.     

Coherent phonon dynamics of normal metal in ultrafast spectroscopy: Non-equilibrium gauge invariant Green's function approach

The phonon dynamics of normal metal in the coherent regime of ultrafast spectroscopy is studied based on the non-equilibrium gauge invariant Green's function method. The non-equilibrium phonon self-energy is computed explicitly as a function of time in a gauge invariant way up to the second order of electric field of applied laser pulse. The extension beyond the coherent regime and the incorporation of correlation effects are discussed.     

Excited-state quantum phase transitions in systems with two degrees of freedom: Level density,level dynamics,thermal properties

Quantum systems with a finite number of freedom degrees f$f$ develop robust singularities in the energy spectrum of excited states as the system’s size increases to infinity. We analyze the general form of these singularities for low f$f$, particularly f=2$f=2$, clarifying the relation to classical stationary points of the corresponding potential. Signatures in the smoothed energy dependence of the quantum state density and in the flow of energy levels with an arbitrary control parameter are described along with the relevant thermodynamical consequences. The general analysis is illustrated with specific examples of excited-state singularities accompanying the first-order quantum phase transition.     

A mathematical framework for critical transitions: Bifurcations, fast-slow systems and stochastic dynamics

Bifurcations can cause dynamical systems with slowly varying parameters to transition to far-away attractors. The terms “critical transition” or “tipping point” have been used to describe this situation. Critical transitions have been observed in an astonishingly diverse set of applications from ecosystems and climate change to medicine and finance. The main goal of this paper is to give an overview which standard mathematical theories can be applied to critical transitions. We shall focus on early-warning signs that have been suggested to predict critical transitions and point out what mathematical theory can provide in this context. Starting from classical bifurcation theory and incorporating multiple time scale dynamics one can give a detailed analysis of local bifurcations that induce critical transitions. We suggest that the mathematical theory of fast-slow systems provides a natural definition of critical transitions. Since noise often plays a crucial role near critical transitions the next step is to consider stochastic fast-slow systems. The interplay between sample path techniques, partial differential equations and random dynamical systems is highlighted. Each viewpoint provides potential early-warning signs for critical transitions. Since increasing variance has been suggested as an early-warning sign we examine it in the context of normal forms analytically, numerically and geometrically; we also consider autocorrelation numerically. Hence we demonstrate the applicability of early-warning signs for generic models. We end with suggestions for future directions of the theory.     

Bose−Einstein condensates with tunable spin−orbit coupling in the two-dimensional harmonic potential: The ground-state phases,stability phase diagram and collapse dynamics

We study the ground-state phases, the stability phase diagram and collapse dynamics of Bose−Einstein condensates (BECs) with tunable spin−orbit (SO) coupling in the two-dimensional harmonic potential by variational analysis and numerical simulation. Here we propose the theory that the collapse stability and collapse dynamics of BECs in the external trapping potential can be manipulated by the periodic driving of Raman coupling (RC), which can be realized experimentally. Through the high-frequency approximation, an effective time-independent Floquet Hamiltonian with two-body interaction in the harmonic potential is obtained, which results in a tunable SO coupling and a new effective two-body interaction that can be manipulated by the periodic driving strength. Using the variational method, the phase transition boundary and collapse boundary of the system are obtained analytically, where the phase transition between the spin-nonpolarized phase with zero momentum (zero momentum phase) and spin-polarized phase with non-zero momentum (plane wave phase) can be manipulated by the external driving and sensitive to the strong external trapping potential. Particularly, it is revealed that the collapsed BECs can be stabilized by periodic driving of RC, and the mechanism of collapse stability manipulated by periodic driving of RC is clearly revealed. In addition, we find that the collapse velocity and collapse time of the system can be manipulated by periodic driving strength, which also depends on the RC, SO coupling strength and external trapping potential. Finally, the variational approximation is confirmed by numerical simulation of Gross−Pitaevskii equation. Our results show that the periodic driving of RC provides a platform for manipulating the ground-state phases, collapse stability and collapse dynamics of the SO coupled BECs in an external harmonic potential, which can be realized easily in current experiments.     

Adsorption and dissociation of molecular hydrogen on Pt/CeO2 catalyst in the hydrogen spillover process: A quantum chemical molecular dynamics study

Ultra accelerated quantum chemical molecular dynamics method (UA-QCMD) was used to study the dynamics of the hydrogen spillover process on Pt/CeO₂ catalyst surface for the first time. The direct observation of dissociative adsorption of hydrogen on Pt/CeO₂ catalyst surface as well as the diffusion of dissociative hydrogen from the Pt/CeO₂ catalyst surface was simulated. The diffusion of the hydrogen atom in the gas phase explains the high reactivity observed in the hydrogen spillover process. Chemical changes, change of adsorption states and structural changes were investigated. It was observed that parallel adsorption of hydrogen facilitates the dissociative adsorption leading to hydrogen desorption. Impact with perpendicular adsorption of hydrogen causes the molecular adsorption on the surface, which decelerates the hydrogen spillover. The present study also indicates that the CeO₂ support has strong interaction with Pt catalyst, which may cause an increase in Pt activity as well as enhancement of the metal catalyst dispersions and hence increasing the rate of hydrogen spillover reaction.     

The spectral order of accuracy: A new unified tool in the design methodology of excitation-adaptive wave equation FDTD schemes

We define a new concept, termed the spectral order of accuracy (SOoA), which is the spectral domain analogue of the familiar order of accuracy (OoA). The SOoA is pivotal in a refined version of a recently-introduced methodology for formulating excitation-adaptive wave equation FDTD (WE-FDTD) schemes, described below. This concept is the basis for a unified classification for both existing and new schemes. Both one- and two-dimensional cases are presented for boundless, source free, homogeneous, isotropic and lossless media. The 1-D and 2-D cases are developed in detail for the (3, 2M + 1) (temporal, spatial) and (3, 3) 2-D stencils, respectively. Stability analysis is built into the methodology in terms of either analytical conditions or “stability maps” defined herein. The methodology is seen as a generalization of many existing schemes that also provides a unified tool for a systematical design of WE-FDTD schemes subject to specific requirements in terms of the spectral content of the excitation. The computational efficiency for all schemes remains the same for a given stencil, since the core of the FDTD code is unchanged between schemes, the difference being only in the values of scheme coefficients.     

A statistical dynamics approach to the study of human health data: Resolving population scale diurnal variation in laboratory data

Statistical physics and information theory is applied to the clinical chemistry measurements present in a patient database containing 2.5 million patients' data over a 20-year period. Despite the seemingly naive approach of aggregating all patients over all times (with respect to particular clinical chemistry measurements), both a diurnal signal in the decay of the time-delayed mutual information and the presence of two sub-populations with differing health are detected. This provides a proof in principle that the highly fragmented data in electronic health records has potential for being useful in defining disease and human phenotypes.     

Modelling transient heat conduction in solids at multiple length and time scales: A coupled non-equilibrium molecular dynamics/continuum approach

A method for controlling the thermal boundary conditions of non-equilibrium molecular dynamics simulations is presented. The method is simple to implement into a conventional molecular dynamics code and independent of the atomistic model employed. It works by regulating the temperature in a thermostatted boundary region by feedback control to achieve the desired temperature at the edge of an inner region where the true atomistic dynamics are retained. This is necessary to avoid intrinsic boundary effects in non-equilibrium molecular dynamics simulations. Three thermostats are investigated: the global deterministic Nosé–Hoover thermostat and two local stochastic thermostats, Langevin and stadium damping. The latter thermostat is introduced to avoid the adverse reflection of phonons that occurs at an abrupt interface. The method is then extended to allow atomistic/continuum models to be thermally coupled concurrently for the analysis of large steady state and transient heat conduction problems. The effectiveness of the algorithm is demonstrated for the example of heat flow down a three-dimensional atomistic rod of uniform cross-section subjected to a variety of boundary conditions.