Searcharxiv⌕ Search

arXiv subjects

Ferdinand Evers

Publications and source records attributed to Ferdinand Evers.

At least 37 records · Page 2Linked to original sources

Theory of Chirality Induced Spin Selectivity: Progress and Challenges

We provide a critical overview of the theory of the chirality-induced spin selectivity (CISS) effect, i.e., phenomena in which the chirality of molecular species imparts significant spin selectivity to various electron processes. Based on discussions in a recently held workshop, and further work published since, we review the status of CISS effects - in electron transmission, electron transport, and chemical reactions. For each, we provide a detailed discussion of the state-of-the-art in theoretical understanding and identify remaining challenges and research opportunities.

cond-mat.mtrl-sci↗

Quartic multifractality and finite-size corrections at the spin quantum Hall transition

The spin quantum Hall (or class C) transition represents one of the few localization-delocalization transitions for which some of the critical exponents are known exactly. Not known, however, is the multifractal spectrum, $τ_q$, which describes the system-size scaling of inverse participation ratios $P_q$, i.e., the $q$-moments of critical wavefunction amplitudes. We here report simulations based on the class C Chalker-Coddington network and demonstrate that $τ_q$ is (essentially) a quartic polynomial in $q$. Analytical results fix all prefactors except the quartic curvature that we obtain as $γ=(2.22\pm{0.15})\cdot10^{-3}$. In order to achieve the necessary accuracy in the presence of sizable corrections to scaling, we have analyzed the evolution with system size of the entire $P_q$-distribution function. As it turns out, in a sizable window of $q$-values this distribution function exhibits a (single-parameter) scaling collapse already in the pre-asymptotic regime, where finite-size corrections are not negligible. This observation motivates us to propose a novel approach for extracting $τ_q$ based on concepts borrowed from the Kolmogorov-Smirnov test of mathematical statistics. We believe that our work provides the conceptual means for high-precision investigations of multifractal spectra also near other localization-delocalization transitions of current interest, especially the integer (class A) quantum Hall effect.

cond-mat.dis-nn↗

Friedel Oscillations and superconducting-gap enhancement by impurity scattering

Experiments observe an enhanced superconducting gap over impurities as compared to the clean-bulk value. In order to shed more light on this phenomenon, we perform simulations within the framework of Bogoliubov-deGennes theory applied to the attractive Hubbard model. The simulations qualitatively reproduce the experimentally observed enhancement effect; it can be traced back to an increased particle density in the metal close to the impurity site. In addition, the simulations display significant differences between a thin (2D) and a very thick (3D) film. In 2D pronounced Friedel oscillations can be observed, which decay much faster in (3D) and therefore are more difficult to resolve. Also this feature is in qualitative agreement with the experiment.

cond-mat.supr-con↗

An SYK-inspired model with density-density interactions: spectral & wave function statistics, Green's function and phase diagram

The Sachdev-Ye-Kitaev (SYK) model is a rare example of a strongly-interacting system that is analytically tractable. Tractability arises because the model is largely structureless by design and therefore artificial: while the interaction is restricted to two-body terms, interaction matrix elements are "randomized" and therefore the corresponding interaction operator does not commute with the local density. Unlike conventional density-density-type interactions, the SYK-interaction is, in this sense, not integrable. We here investigate a variant of the (complex) SYK model, which restores this integrability. It features a randomized single-body term and a density-density-type interaction. We present numerical investigations suggesting that the model exhibits two integrable phases separated by several intermediate phases including a chaotic one. The chaotic phase carries several characteristic SYK-signatures including in the spectral statistics and the frequency scaling of the Green's function and therefore should be adiabatically connected to the non-Fermi liquid phase of the original SYK model. Thus, our model Hamiltonian provides a bridge from the SYK-model towards microscopic realism.

cond-mat.dis-nn↗

Semiconductor-Bloch Formalism: Derivation and Application to High-Harmonic Generation from Dirac Fermions

We rederive the semiconductor Bloch equations emphasizing the close link to the Berry connection. Our rigorous derivation reveals the existence of two further contributions to the current, in addition to the frequently considered intraband and polarization-related interband terms. The extra contributions become sizable in situations with strong dephasing or when the dipole-matrix elements are strongly wave-number dependent. We apply the formalism to high-harmonic generation for a Dirac metal. The extra terms add to the frequency-dependent emission intensity (high-harmonic spectrum) significantly at certain frequencies changing the total signal up to a factor of 10.

cond-mat.mes-hall↗

Dephasing in strongly disordered interacting quantum wires

Many-body localization is a fascinating theoretical concept describing the intricate interplay of quantum interference, i.e. localization, with many-body interaction induced dephasing. Numerous computational tests and also several experiments have been put forward to support the basic concept. Typically, averages of time-dependent global observables have been considered, such as the charge imbalance. We here investigate within the disordered spin-less Hubbard ($t-V$) model how dephasing manifests in time dependent variances of observables. We find that after quenching a Néel state the local charge density exhibits strong temporal fluctuations with a damping that is sensitive to disorder $W$: variances decay in a power law manner, $t^{-ζ}$, with an exponent $ζ(W)$ strongly varying with $W$. A heuristic argument suggests the form, $ζ\approxα(W)ξ_\text{sp}$, where $ξ_\text{sp}(W)$ denotes the noninteracting localization length and $α(W)$ characterizes the multifractal structure of the dynamically active volume fraction of the many-body Hilbert space. In order to elucidate correlations underlying the damping mechanism, exact computations are compared with results from the time-dependent Hartree-Fock approximation. Implications for experimentally relevant observables, such as the imbalance, will be discussed.

cond-mat.dis-nn↗

Reorganization energy and polaronic effects of pentacene on NaCl films

Due to recent advances in scanning-probe technology, the electronic structure of individual molecules can now also be investigated if they are immobilized by adsorption on non-conductive substrates. As a consequence, different molecular charge-states are now experimentally accessible. Thus motivated, we investigate as an experimentally relevant example the electronic and structural properties of a NaCl(001) surface with and without pentacene adsorbed (neutral and charged) by employing density functional theory. We estimate the polaronic reorganization energy to be $E_\text{reorg} \simeq 0.8-1.0$ eV, consistent with experimental results obtained for molecules of similar size. To account for environmental effects on this estimate, different models for charge screening are compared. Finally, we calculate the density profile of one of the frontier orbitals for different occupation and confirm the experimentally observed localization of the charge density upon relaxation of the substrate from ab-initio calculations.

cond-mat.mtrl-sci↗

Advances and challenges in single-molecule electron transport

Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling microscopes. In parallel, many theoretical tools have been developed and refined for describing such transport properties and for obtaining numerical predictions. Most prominent among these theoretical tools are those based upon density functional theory. In this review, theory and experiment are critically compared and this confrontation leads to several important conclusions. The theoretically predicted trends nowadays reproduce the experimental findings quite well for series of molecules with a single well-defined control parameter, such as the length of the molecules. The quantitative agreement between theory and experiment usually is less convincing, however. Many reasons for quantitative discrepancies can be identified, from which one may decide that qualitative agreement is the best one may expect with present modeling tools. For further progress, benchmark systems are required that are sufficiently well-defined by experiment to allow quantitative testing of the approximation schemes underlying the theoretical modeling. Several key experiments can be identified suggesting that the present description may even be qualitatively incomplete in some cases. Such key experimental observations and their current models are also discussed here, leading to several suggestions for extensions of the models towards including dynamic image charges, electron correlations, and polaron formation.

cond-mat.mes-hall↗

High-temperature spin dynamics in the Heisenberg chain: Magnon propagation and emerging KPZ-scaling in the zero-magnetization limit

The large-scale dynamics of quantum integrable systems is often dominated by ballistic modes due to the existence of stable quasi-particles. We here consider as an archetypical example for such a system the spin-$\frac{1}{2}$ XXX Heisenberg chain that features magnons and their bound states. An interesting question, which we here investigate numerically, arises with respect to the fate of ballistic modes at finite temperatures in the limit of zero magnetization $m{=}0$. At a finite magnetization density $m$, the spin autocorrelation function $Π(x,t)$ (at high temperatures) typically exhibits a trimodal behavior with left- and right-moving quasi-particle modes and a broad center peak with slower dynamics. The broadening of the fastest propagating modes exhibits a sub-diffusive $t^{1/3}$ scaling at large magnetization densities, $m {\rightarrow} \frac{1}{2}$, familiar from non-interacting models; it crosses over into a diffusive scaling $t^{1/2}$ upon decreasing the magnetization to smaller values. The behavior of the center peak appears to exhibit a crossover from transient super-diffusion to ballistic relaxation at long times. In the limit $m{\to}0$, the weight carried by the propagating peaks tends to zero; the residual dynamics is carried only by the central peak; it is sub-ballistic and characterized by a dynamical exponent $z$ close to the value $\frac{3}{2}$ familiar from Kardar-Parisi-Zhang (KPZ) scaling. We confirm, employing elaborate finite-time extrapolations, that the spatial scaling of the correlator $Π$ is in excellent agreement with KPZ-type behavior and analyze the corresponding corrections.

cond-mat.stat-mech↗

Slow dynamics and strong finite-size effects in many-body localization with random and quasi-periodic potential

We investigate charge relaxation in disordered and quasi-periodic quantum-wires of spin-less fermions ($t{-}V$-model) at different inhomogeneity strength $W$ in the localized and nearly-localized regime. Our observable is the time-dependent density correlation function, $Φ(x,t)$, at infinite temperature. We find that disordered and quasi-periodic models behave qualitatively similar: Although even at longest observation times the width $Δx(t)$ of $Φ(x,t)$ does not exceed significantly the non-interacting localization length, $ξ_0$, strong finite-size effects are encountered. Our findings appear difficult to reconcile with the rare-region physics (Griffiths effects) that often is invoked as an explanation for the slow dynamics observed by us and earlier computational studies. As a relatively reliable indicator for the boundary towards the many-body localized (MBL) regime even under these conditions, we consider the exponent function $β(t) {=} d\ln Δx(t) / d\ln t$. Motivated by our numerical data for $β$, we discuss a scenario in which the MBL-phase splits into two subphases: in MBL$_\text{A}$ $Δx(t)$ diverges slower than any power, while it converges towards a finite value in MBL$_\text{B}$. Within the scenario the transition between MBL$_\text{A}$ and the ergodic phase is characterized by a length scale, $ξ$, that exhibits an essential singularity $\ln ξ\sim 1/|W-W_\text{c}|$. Relations to earlier numerics and proposals of two-phase scenarios will be discussed.

cond-mat.str-el↗

Self-consistent-field ensembles of disordered Hamiltonians: Efficient solver and application to superconducting films

Our general interest is in self-consistent-field (scf) theories of disordered fermions. They generate physically relevant sub-ensembles ("scf-ensembles") within a given Altland-Zirnbauer class. We are motivated to investigate such ensembles (i) by the possibility to discover new fixed points due to (long-range) interactions; (ii) by analytical scf-theories that rely on partial self-consistency approximations awaiting a numerical validation; (iii) by the overall importance of scf-theories for the understanding of complex interaction-mediated phenomena in terms of effective single-particle pictures. In this paper we present an efficient, parallelized implementation solving scf-problems with spatially local fields by applying a kernel-polynomial approach. Our first application is the Boguliubov-deGennes (BdG) theory of the attractive-$U$ Hubbard model in the presence of on-site disorder; the scf-fields are the particle density $n(\mathbf{r})$ and the gap function $Δ(\mathbf{r})$. For this case, we reach system sizes unprecedented in earlier work. They allow us to study phenomena emerging at scales substantially larger than the lattice constant, such as the interplay of multifractality and interactions, or the formation of superconducting islands. For example, we observe that the coherence length exhibits a non-monotonic behavior with increasing disorder strength already at moderate $U$. With respect to methodology our results are important because we establish that partial self-consistency ("energy-only") schemes as typically employed in analytical approaches tend to miss qualitative physics such as island formation.

cond-mat.dis-nn↗

Density propagator for many-body localization: finite size effects, transient subdiffusion, and exponential decay

We investigate charge relaxation in quantum-wires of spin-less disordered fermions ($t{-}V$-model). Our observable is the time-dependent density propagator, $Π_{\varepsilon}(x,t)$, calculated in windows of different energy density, $\varepsilon$, of the many-body Hamiltonian and at different disorder strengths, $W$, not exceeding the critical value $W_\text{c}$. The width $Δx_\varepsilon(t)$ of $Π_\varepsilon(x,t)$ exhibits a behavior $d\ln Δx_\varepsilon(t) / d\ln t {=} β_\varepsilon(t)$, where the exponent function $β_\varepsilon(t){\lesssim}1/2$ is seen to depend strongly on $L$ at all investigated parameter combinations. (i) We confirm the existence of a region in phase space that exhibits subdiffusive dynamics in the sense that $β_\varepsilon{<}1/2$ in large window of times. However, subdiffusion might possibly be transient, only, finally giving way to a conventional diffusive behavior with $β_{\varepsilon}{=}1/2$. (ii) We cannot confirm the existence of many-body mobility edges even in regions of the phase-diagram that have been reported to be deep in the delocalized phase. (iii) (Transient) subdiffusion $0<β_\varepsilon(t)\lesssim 1/2$, coexists with an enhanced probability for returning to the origin, $Π_\varepsilon(0,t)$, decaying much slower than $1/Δx_\varepsilon (t)$. Correspondingly, the spatial decay of $Π_\varepsilon(x,t)$ is far from Gaussian being exponential or even slower. On a phenomenological level, our findings are broadly consistent with effects of strong disorder and (fractal) Griffiths regions.

cond-mat.str-el↗

Incommensurate quantum-size oscillations in acene-based molecular wires - effects of quantum fluctuations

Molecular wires of the acene-family can be viewed as a physical realization of a two-rung ladder Hamiltonian. For acene-ladders, closed-shell ab-initio calculations and elementary zone-folding arguments predict incommensurate gap oscillations as a function of the number of repetitive ring units, $N_{\text{R}}$, exhibiting a period of about ten rings. %% Results employing open-shell calculations and a mean-field treatment of interactions suggest anti-ferromagnetic correlations that could potentially open a large gap and wash out the gap oscillations. % Within the framework of a Hubbard model with repulsive on-site interaction, $U$, we employ a Hartree-Fock analysis and the density matrix renormalization group to investigate the interplay of gap oscillations and interactions. % We confirm the persistence of incommensurate oscillations in acene-type ladder systems for a significant fraction of parameter space spanned by $U$ and $N_{\text{R}}$.

cond-mat.mes-hall↗

Graphene with vacancies: supernumerary zero modes

The density of states, $\varrho(E)$, of graphene is investigated within the tight binding (Hückel) approximation in the presence of vacancies. They induce a non-vanishing density of zero modes, $n_\text{zm}$, that act as midgap states: $\varrho(E)=n_\text{zm}δ(E) + \text{smooth}$. As is well known, the actual number of zero modes per sample can in principle exceed the sublattice imbalance: $N_\text{zm}\geq |N_\text{A}-N_\text{B}|$, where $N_\text{A}$, $N_\text{B}$ denote the number of carbon atoms in each sublattice. In this work, we establish a stronger relation that is valid in the thermodynamic limit and that involves the concentration of zero-modes: $n_\text{zm}>|c_\text{A}-c_\text{B}|$, where $c_\text{A}$ and $c_\text{B}$ denote the concentration of vacancies per sublattice; in particular, $n_\text{zm}$ is non-vanishing even in the case of balanced disorder, $N_\text{A}/N_\text{B}=1$. Adopting terminology from benzoid graph theory, the excess modes associated with the current carrying backbone (percolation cluster) are called supernumerary. In the simplest cases such modes can be associated with structural elements of internal boundaries like dangling bonds. Our result suggest that the continuum limit of bipartite hopping models supports nontrivial "supernumerary" terms that escape the present continuum descriptions.

cond-mat.dis-nn↗

A functional renormalization group approach to electronic structure calculations for systems without translational symmetry

A formalism for electronic-structure calculations is presented that is based on the functional renormalization group (FRG). The traditional FRG has been formulated for systems that exhibit a translational symmetry with an associated Fermi surface, which can provide the organization principle for the renormalization group (RG) procedure. We here advance an alternative formulation, where the RG-flow is organized in the energy-domain rather than in k-space. This has the advantage that it can also be applied to inhomogeneous matter lacking a band-structure, such as disordered metals or molecules. The energy-domain FRG (εFRG) presented here accounts for Fermi-liquid corrections to quasi-particle energies and particle-hole excitations. It goes beyond the state of the art GW-BSE, because in εFRG the Bethe-Salpeter equation (BSE) is solved in a self-consistent manner. An efficient implementation of the approach that has been tested against exact diagonalization calculations and calculations based on the density matrix renormalization group is presented. Similar to the conventional FRG, also the εFRG is able to signalize the vicinity of an instability of the Fermi-liquid fixed point via runaway flow of the corresponding interaction vertex. Embarking upon this fact, in an application of εFRG to the spinless disordered Hubbard model we calculate its phase-boundary in the plane spanned by the interaction and disorder strength. Finally, an extension of the approach to finite temperatures and spin S = 1/2 is also given.

cond-mat.mtrl-sci↗

Atomically wired molecular junctions: Connecting a single organic molecule by chains of metal atoms

Using a break junction technique, we find a clear signature for the formation of conducting hybrid junctions composed of a single organic molecule (benzene, naphthalene or anthracene) connected to chains of platinum atoms. The hybrid junctions exhibit metallic-like conductance (~0.1-1G0), which is rather insensitive to further elongation by additional atoms. At low bias voltage the hybrid junctions can be elongated significantly beyond the length of the bare atomic chains. Ab initio calculations reveal that benzene based hybrid junctions have a significant binding energy and high structural flexibility that may contribute to the survival of the hybrid junction during the elongation process. The fabrication of hybrid junctions opens the way for combining the different properties of atomic chains and organic molecules to realize a new class of atomic scale interfaces.

cond-mat.mes-hall↗

Resonance shifts and spill-out effects in self-consistent hydrodynamic nanoplasmonics

The standard hydrodynamic Drude model with hard-wall boundary conditions can give accurate quantitative predictions for the optical response of noble-metal nanoparticles. However, it is less accurate for other metallic nanosystems, where surface effects due to electron density spill-out in free space cannot be neglected. Here we address the fundamental question whether the description of surface effects in plasmonics necessarily requires a fully quantum-mechanical approach, such as time-dependent density-functional theory (TD-DFT), that goes beyond an effective Drude-type model. We present a more general formulation of the hydrodynamic model for the inhomogeneous electron gas, which additionally includes gradients of the electron density in the energy functional. In doing so, we arrive at a Self-Consistent Hydrodynamic Model (SC-HDM), where spill-out emerges naturally. We find a redshift for the optical response of Na nanowires, and a blueshift for Ag nanowires, which are both in quantitative agreement with experiments and more advanced quantum methods. The SC-HDM gives accurate results with modest computational effort, and can be applied to arbitrary nanoplasmonic systems of much larger sizes than accessible with TD-DFT methods. Moreover, while the latter typically neglect retardation effects due to time-varying magnetic fields, our SC-HDM takes retardation fully into account.

physics.optics↗

Ab initio spin-flip conductance of hydrogenated graphene nanoribbons: Spin-orbit interaction and scattering with local impurity spins

We calculate the spin-dependent zero-bias conductance $G_{σσ'}$ in armchair graphene nanoribbons with hydrogen adsorbates employing a DFT-based ab initio transport formalism including spin-orbit interaction. We find that the spin-flip conductance $G_{σ\barσ}$ can reach the same order of magnitude as the spin-conserving one, $G_{σσ}$, due to exchange-mediated spin scattering. In contrast, the genuine spin-orbit interaction appears to play a secondary role, only.

cond-mat.mes-hall↗