Electronic transport coefficients from ab initio simulations and application to dense liquid hydrogen

Using Kubo's linear response theory, we derive expressions for the frequency-dependent electrical conductivity (Kubo-Greenwood formula), thermopower, and thermal conductivity in a strongly correlated electron system. These are evaluated within ab initio molecular dynamics simulations in order to study the thermoelectric transport coefficients in dense liquid hydrogen, especially near the nonmetal-to-metal transition region. We also observe significant deviations from the widely used Wiedemann-Franz law which is strictly valid only for degenerate systems and give an estimate for its valid scope of application towards lower densities

Unified description of ballistic and diffusive carrier transport in semiconductor structures

A unified theoretical description of ballistic and diffusive carrier transport in parallel-plane semiconductor structures is developed within the semiclassical model. The approach is based on the introduction of a thermo-ballistic current consisting of carriers which move ballistically in the electric field provided by the band edge potential, and are thermalized at certain randomly distributed equilibration points by coupling to the background of impurity atoms and carriers in equilibrium. The sum of the thermo-ballistic and background currents is conserved, and is identified with the physical current. The current-voltage characteristic for nondegenerate systems and the zero-bias conductance for degenerate systems are expressed in terms of a reduced resistance. For arbitrary mean free path and arbitrary shape of the band edge potential profile, this quantity is determined from the solution of an integral equation, which also provides the quasi-Fermi level and the thermo-ballistic current. To illustrate the formalism, a number of simple examples are considered explicitly. The present work is compared with previous attempts towards a unified description of ballistic and diffusive transport.Comment: 23 pages, 10 figures, REVTEX

Time-Dependent Current Partition in Mesoscopic Conductors

The currents at the terminals of a mesoscopic conductor are evaluated in the presence of slowly oscillating potentials applied to the contacts of the sample. The need to find a charge and current conserving solution to this dynamic current partition problem is emphasized. We present results for the electro-chemical admittance describing the long range Coulomb interaction in a Hartree approach. For multiply connected samples we discuss the symmetry of the admittance under reversal of an Aharonov-Bohm flux.Comment: 22 pages, 3 figures upon request, IBM RC 1971

Activity Dependent Degeneration Explains Hub Vulnerability in Alzheimer's Disease

<div><p>Brain connectivity studies have revealed that highly connected ‘hub’ regions are particularly vulnerable to Alzheimer pathology: they show marked amyloid-β deposition at an early stage. Recently, excessive local neuronal activity has been shown to increase amyloid deposition. In this study we use a computational model to test the hypothesis that hub regions possess the highest level of activity and that hub vulnerability in Alzheimer's disease is due to this feature. Cortical brain regions were modeled as neural masses, each describing the average activity (spike density and spectral power) of a large number of interconnected excitatory and inhibitory neurons. The large-scale network consisted of 78 neural masses, connected according to a human DTI-based cortical topology. Spike density and spectral power were positively correlated with structural and functional node degrees, confirming the high activity of hub regions, also offering a possible explanation for high resting state Default Mode Network activity. ‘Activity dependent degeneration’ (ADD) was simulated by lowering synaptic strength as a function of the spike density of the main excitatory neurons, and compared to random degeneration. Resulting structural and functional network changes were assessed with graph theoretical analysis. Effects of ADD included oscillatory slowing, loss of spectral power and long-range synchronization, hub vulnerability, and disrupted functional network topology. Observed transient increases in spike density and functional connectivity match reports in Mild Cognitive Impairment (MCI) patients, and may not be compensatory but pathological. In conclusion, the assumption of excessive neuronal activity leading to degeneration provides a possible explanation for hub vulnerability in Alzheimer's disease, supported by the observed relation between connectivity and activity and the reproduction of several neurophysiologic hallmarks. The insight that neuronal activity might play a causal role in Alzheimer's disease can have implications for early detection and interventional strategies.</p> </div

Transport regimes of cold gases in a two-dimensional anisotropic disorder

We numerically study the dynamics of cold atoms in a two-dimensional disordered potential. We consider an anisotropic speckle potential and focus on the classical regime, which is relevant to some recent experiments. First, we study the behavior of particles with a fixed energy and identify different transport regimes. For low energy, the particles are classically localized due to the absence of a percolating cluster. For high energy, the particles undergo normal diffusion and we show that the diffusion constants scale algebraically with the particle energy, with an anisotropy factor which significantly differs from that of the disordered potential. For intermediate energy, we find a transient sub-diffusive regime, which is relevant to the time scale of typical experiments. Second, we study the behavior of a cold-atomic gas with an arbitrary energy distribution, using the above results as a groundwork. We show that the density profile of the atomic cloud in the diffusion regime is strongly peaked and, in particular, that it is not Gaussian. Its behavior at large distances allows us to extract the energy-dependent diffusion constants from experimental density distributions. For a thermal cloud released into the disordered potential, we show that our numerical predictions are in agreement with experimental findings. Not only does this work give insights to recent experimental results, but it may also serve interpretation of future experiments searching for deviation from classical diffusion and traces of Anderson localization.Comment: 19 pages, 16 figure

The structural distortion in antiferromagnetic LaFeAsO investigated by a group-theoretical approach

As experimentally well established, undoped LaFeAsO is antiferromagnetic below 137K with the magnetic moments lying on the Fe sites. We determine the orthorhombic body-centered group Imma (74) as the space group of the experimentally observed magnetic structure in the undistorted lattice, i.e., in a lattice possessing no structural distortions in addition to the magnetostriction. We show that LaFeAsO possesses a partly filled "magnetic band" with Bloch functions that can be unitarily transformed into optimally localized Wannier functions adapted to the space group Imma. This finding is interpreted in the framework of a nonadiabatic extension of the Heisenberg model of magnetism, the nonadiabatic Heisenberg model. Within this model, however, the magnetic structure with the space group Imma is not stable but can be stabilized by a (slight) distortion of the crystal turning the space group Imma into the space group Pnn2 (34). This group-theoretical result is in accordance with the experimentally observed displacements of the Fe and O atoms in LaFeAsO as reported by Clarina de la Cruz et al. [nature 453, 899 (2008)]

Spin dependent point potentials in one and three dimensions

We consider a system realized with one spinless quantum particle and an array of $N$ spins 1/2 in dimension one and three. We characterize all the Hamiltonians obtained as point perturbations of an assigned free dynamics in terms of some ``generalized boundary conditions''. For every boundary condition we give the explicit formula for the resolvent of the corresponding Hamiltonian. We discuss the problem of locality and give two examples of spin dependent point potentials that could be of interest as multi-component solvable models.Comment: 15 pages, some misprints corrected, one example added, some references modified or adde

Limit on suppression of ionization in metastable neon traps due to long-range anisotropy

This paper investigates the possibility of suppressing the ionization rate in a magnetostatic trap of metastable neon atoms by spin-polarizing the atoms. Suppression of the ionization is critical for the possibility of reaching Bose-Einstein condensation with such atoms. We estimate the relevant long-range interactions for the system, consisting of electric quadrupole-quadrupole and dipole-induced dipole terms, and develop short-range potentials based on the Na_2 singlet and triplet potentials. The auto-ionization widths of the system are also calculated. With these ingredients we calculate the ionization rate for spin-polarized and for spin-isotropic samples, caused by anisotropy of the long-range interactions. We find that spin-polarization may allow for four orders of magnitude suppression of the ionization rate for Ne. The results depend sensitively on a precise knowledge of the interaction potentials, however, pointing out the need for experimental input. The same model gives a suppression ratio close to unity for metastable xenon in accordance with experimental results, due to a much increased anisotropy in this case.Comment: 15 pages including figures, LaTex/RevTex, uses epsfig.st

‘… a metal conducts and a non-metal doesn't’

In a letter to one of the authors, Sir Nevill Mott, then in his tenth decade, highlighted the fact that the statement ‘… a metal conducts, and a non-metal doesn’t’ can be true only at the absolute zero of temperature, T=0 K. But, of course, experimental studies of metals, non-metals and, indeed, the electronic and thermodynamic transition between these canonical states of matter must always occur above T=0 K, and, in many important cases, for temperatures far above the absolute zero. Here, we review the issues—theoretical and experimental—attendant on studies of the metal to non-metal transition in doped semiconductors at temperatures close to absolute zero (T=0.03 K) and fluid chemical elements at temperatures far above absolute zero (T>1000 K)

Correlated electrons in the presence of disorder

Several new aspects of the subtle interplay between electronic correlations and disorder are reviewed. First, the dynamical mean-field theory (DMFT)together with the geometrically averaged ("typical") local density of states is employed to compute the ground state phase diagram of the Anderson-Hubbard model at half-filling. This non-perturbative approach is sensitive to Anderson localization on the one-particle level and hence can detect correlated metallic, Mott insulating and Anderson insulating phases and can also describe the competition between Anderson localization and antiferromagnetism. Second, we investigate the effect of binary alloy disorder on ferromagnetism in materials with $f$-electrons described by the periodic Anderson model. A drastic enhancement of the Curie temperature $T_c$ caused by an increase of the local $f$-moments in the presence of disordered conduction electrons is discovered and explained.Comment: 17 pages, 7 figures, final version, typos corrected, references updated, submitted to Eur. Phys. J. for publication in the Special Topics volume "Cooperative Phenomena in Solids: Metal-Insulator Transitions and Ordering of Microscopic Degrees of Freedom