arXiv subjects

Wim Magnus

Publications and source records attributed to Wim Magnus.

At least 19 recordsLinked to original sources

arXiv2020

Tanh-sinh quadrature for single and multiple integration using floating-point arithmetic

The problem of estimating single- and multi-dimensional integrals, with or without end-point singularities, is prevalent in all fields of scientific research, and in particular in physics. Although tanh-sinh quadrature is known to handle most of these cases excellently, its use is not widely spread among physicists. Moreover, while most calculations are limited by the use of finite-precision floating-point arithmetic, similar considerations for tanh-sinh quadrature are mostly lacking in literature, where infinite-precision floating-point numbers are often assumed. Also little information is available on the application of tanh-sinh quadrature to multiple integration. We have investigated the risks and limitations associated with limited-precision floating-point numbers when using tanh-sinh quadrature for both single and multiple integration, while obtaining excellent convergence rates. In addition, this paper provides recommendations for a straightforward implementation using limited-precision floating-point numbers and for avoiding numerical instabilities.

math.NA↗

arXiv2020

2D ferromagnetism at finite temperatures under quantum scrutiny

Recent years have seen a tremendous rise of two-dimensional (2D) magnetic materials, several of which verified experimentally. However, most of the theoretical predictions to date rely on ab-initio methods, at zero temperature and fluctuations-free, while one certainly expects detrimental quantum fluctuations at finite temperatures. Here we present the solution of the quantum Heisenberg model for honeycomb/hexagonal lattices with anisotropic exchange interaction up to third nearest neighbors and in an applied field in arbitrary direction, that answers the question whether long-range magnetization can indeed survive in the ultrathin limit of materials, up to which temperature, and what the characteristic excitation (magnon) frequencies are, all essential to envisaged applications of magnetic 2D materials. We find that long-range magnetic order persists at finite temperature for materials with overall easy-axis anisotropy. We validate the calculations on the examples of monolayer CrI3, CrBr3 and MnSe2. Moreover, we provide an easy-to-use tool to calculate Curie temperatures of new 2D computational materials.

cond-mat.stat-mech↗

arXiv2018

Occupation numbers in a quantum canonical ensemble: a projection operator approach

Recently, we have used a projection operator to fix the number of particles in a second quantization approach in order to deal with the canonical ensemble. Having been applied earlier to handle various problems in nuclear physics that involve fixed particle numbers, the projector formalism was extended to grant access as well to quantum-statistical averages in condensed matter physics, such as particle densities and correlation functions. In this light, the occupation numbers of the subsequent single-particle energy eigenstates are key quantities to be examined. The goal of this paper is 1) to provide a sound extension of the projector formalism directly addressing the occupation numbers as well as the chemical potential, and 2) to demonstrate how the emerging problems related to numerical instability for fermions can be resolved to obtain the canonical statistical quantities for both fermions and bosons.

cond-mat.stat-mech↗

arXiv2018

Theoretical study of scattering in graphene ribbons in the presence of structural and atomistic edge roughness

We investigate the diffusive electron-transport properties of charge-doped graphene ribbons and nanoribbons with imperfect edges. We consider different regimes of edge scattering, ranging from wide graphene ribbons with (partially) diffusive edge scattering to ribbons with large width variations and nanoribbons with atomistic edge roughness. For the latter, we introduce an approach based on pseudopotentials, allowing for an atomistic treatment of the band structure and the scattering potential, on the self-consistent solution of the Boltzmann transport equation within the relaxation-time approximation and taking into account the edge-roughness properties and statistics. The resulting resistivity depends strongly on the ribbon orientation, with zigzag (armchair) ribbons showing the smallest (largest) resistivity and intermediate ribbon orientations exhibiting intermediate resistivity values. The results also show clear resistivity peaks, corresponding to peaks in the density of states due to the confinement-induced subband quantization, except for armchair-edge ribbons that show a very strong width dependence because of their claromatic behavior. Furthermore, we identify a strong interplay between the relative position of the two valleys of graphene along the transport direction, the correlation profile of the atomistic edge roughness, and the chiral valley modes, leading to a peculiar strongly suppressed resistivity regime, most pronounced for the zigzag orientation.

cond-mat.mes-hall↗

arXiv2018

Anisotropic bulk and planar Heisenberg ferromagnets in uniform, arbitrarily oriented magnetic fields

Today, further downscaling of mobile electronic devices poses serious problems, such as energy consumption and local heat dissipation. In this context, spin wave majority gates made of very thin ferromagnetic films may offer a viable alternative. However, similar downscaling of magnetic thin films eventually enforces the latter to operate as quasi-two dimensional magnets, the magnetic properties of which are not yet fully understood, especially those related to anisotropies and external magnetic fields in arbitrary directions. To this end, we have investigated the behaviour of an easy-plane and easy-axis anisotropic ferromagnet -- both in two and three dimensions -- subjected to a uniform magnetic field, applied along an arbitrary direction. In this paper, a spin-1/2 Heisenberg Hamiltonian with anisotropic exchange interactions is solved using double-time temperature-dependent Green's functions and the Tyablikov decoupling approximation. We determine various magnetic properties such as the Curie temperature and the magnetization as a function of temperature and the applied magnetic field, discussing the impact of the system's dimensionality and the type of anisotropy. The magnetic reorientation transition taking place in anisotropic Heisenberg ferromagnets is studied in detail. Importantly, spontaneous magnetization is found to be absent for easy-plane two-dimensional spin systems with short range interactions.

cond-mat.stat-mech↗

arXiv2018

Efficient solution of the Wigner-Liouville equation using a spectral decomposition of the force field

The Wigner-Liouville equation is reformulated using a spectral decomposition of the classical force field instead of the potential energy. The latter is shown to simplify the Wigner-Liouville kernel both conceptually and numerically as the spectral force Wigner-Liouville equation avoids the numerical evaluation of the highly oscillatory Wigner kernel which is nonlocal in both position and momentum. The quantum mechanical evolution is instead governed by a term local in space and non-local in momentum, where the non-locality in momentum has only a limited range. An interpretation of the time evolution in terms of two processes is presented; a classical evolution under the influence of the averaged driving field, and a probability-preserving quantum-mechanical generation and annihilation term. Using the inherent stability and reduced complexity, a direct deterministic numerical implementation using Chebyshev and Fourier pseudo-spectral methods is detailed. For the purpose of illustration, we present results for the time-evolution of a one-dimensional resonant tunneling diode driven out of equilibrium.

cond-mat.mes-hall↗

arXiv2018

An envelope function formalism for lattice-matched heterostructures

The envelope function method traditionally employs a single basis set which, in practice, relates to a single material because the $k\cdot p$ matrix elements are generally only known in a particular basis. In this work, we defined a basis function transformation to alleviate this restriction. The transformation is completely described by the known inter-band momentum matrix elements. The resulting envelope function equation can solve the electronic structure in lattice matched heterostructures without resorting to boundary conditions at the interface between materials, while all unit-cell averaged observables can be calculated as with the standard envelope function formalism. In the case of two coupled bands, this heterostructure formalism is equivalent to the standard formalism while taking position dependent matrix elements.

cond-mat.mes-hall↗

arXiv2017

Resistivity scaling model for metals with conduction band anisotropy

It is generally understood that the resistivity of metal thin films scales with film thickness mainly due to grain boundary and boundary surface scattering. Recently, several experiments and ab initio simulations have demonstrated the impact of crystal orientation on resistivity scaling. The crystal orientation cannot be captured by the commonly used resistivity scaling models and a qualitative understanding of its impact is currently lacking. In this work, we derive a resistivity scaling model that captures grain boundary and boundary surface scattering as well as the anisotropy of the band structure. The model is applied to Cu and Ru thin films, whose conduction bands are (quasi-)isotropic and anisotropic respectively. After calibrating the anisotropy with ab initio simulations, the resistivity scaling models are compared to experimental resistivity data and a renormalization of the fitted grain boundary reflection coefficient can be identified for textured Ru.

cond-mat.mes-hall↗

arXiv2016

The Miniband Alignment Field-Effect Transistor: a superlattice-based steep-slope nanowire FET

This work investigates energy filtering in nanowires, where pass and stopbands are obtained by including superlattices in the wire. When a pair of such superlattices is placed in series, each being controlled by a gate, it can act as a transistor where the (mis-)alignment of its minibands turns the device on (off). It is shown that, in the ballistic current-regime, the transition between the on and off state occurs in a narrow gate-bias range, giving rise to sub-60 mV per decade switching behavior.

cond-mat.mes-hall↗

arXiv2016

Resistivity scaling in metallic thin films and nanowires due to grain boundary and surface roughness scattering

A modeling approach, based on an analytical solution of the semiclassical multi-subband Boltzmann transport equation, is presented to study resistivity scaling in metallic thin films and nanowires due to grain boundary and surface roughness scattering. While taking into account the detailed statistical properties of grains, roughness and barrier material as well as the metallic band structure and quantum mechanical aspects of scattering and confinement, the model does not rely on phenomenological fitting parameters.

cond-mat.mes-hall↗

arXiv2016

Validity criteria for Fermi's golden rule scattering rates applied to metallic nanowires

Fermi's golden rule underpins the investigation of mobile carriers propagating through various solids, being a standard tool to calculate their scattering rates. As such, it provides a perturbative estimate under the implicit assumption that the effect of the interaction Hamiltonian which causes the scattering events is sufficiently small. To check the validity of this assumption, we present a general framework to derive simple validity criteria in order to assess whether the scattering rates can be trusted for the system under consideration, given its statistical properties such as average size, electron density, impurity density et cetera. We derive concrete validity criteria for metallic nanowires with conduction electrons populating a single parabolic band subjected to different elastic scattering mechanisms: impurities, grain boundaries and surface roughness.

cond-mat.mes-hall↗

arXiv2015

Inter-ribbon tunneling in graphene: an atomistic Bardeen approach

A weakly coupled system of two crossed graphene nanoribbons exhibits direct tunneling due to the overlap of the wavefunctions of both ribbons. We apply the Bardeen transfer Hamiltonian formalism, using atomistic band structure calculations to account for the effect of the atomic structure on the tunneling process. The strong quantum-size confinement of the nanoribbons is mirrored by the one-dimensional character of the electronic structure, resulting in properties that differ significantly from the case of inter-layer tunneling, where tunneling occurs between bulk two-dimensional graphene sheets. The current-voltage characteristics of the inter-ribbon tunneling structures exhibit resonance, as well as stepwise increases in current. Both features are caused by the energetic alignment of one-dimensional peaks in the density-of-states of the ribbons. Resonant tunneling occurs if the sign of the curvature of the coupled energy bands is equal, whereas a step-like increase of the current occurs if the signs are opposite. Changing the doping modulates the onset- voltage of the effects as well as their magnitude. Doping through electrostatic gating makes these structures promising for application towards steep slope switching devices. Using the atomistic Bardeen transfer Hamiltonian method, inter-ribbon tunneling can be studied for the whole range of two-dimensional materials, such as transition metal dichalcogenides. The effects of resonance and of step-like increases of the current, observed in graphene ribbons, are also expected in ribbons made from these alternative two-dimensional materials, because these effects are manifestations of the one-dimensional character of the density-of-states.

cond-mat.mes-hall↗

arXiv2015

Modeling of inter-ribbon tunneling in graphene

The tunneling current between two crossed graphene ribbons is described invoking the empirical pseudopotential approximation and the Bardeen transfer Hamiltonian method. Results indicate that the density of states is the most important factor determining the tunneling current between small (nm) ribbons. The quasi-one dimensional nature of graphene nanoribbons is shown to result in resonant tunneling.

cond-mat.mes-hall↗

arXiv2015

Analytic solution of Ando's surface roughness model with finite domain distribution functions

Ando's surface roughness model is applied to metallic nanowires and extended beyond small roughness size and infinite barrier limit approximations for the wavefunction overlaps, such as the Prange-Nee approximation. Accurate and fast simulations can still be performed without invoking these overlap approximations by averaging over roughness profiles using finite domain distribution functions to obtain an analytic solution for the scattering rates. The simulations indicate that overlap approximations, while predicting a resistivity that agrees more or less with our novel approach, poorly estimate the underlying scattering rates. All methods show that a momentum gap between left- and right-moving electrons at the Fermi level, surpassing a critical momentum gap, gives rise to a substantial decrease in resistivity.

cond-mat.mes-hall↗

arXiv2015

Modeling and tackling resistivity scaling in metal nanowires

A self-consistent analytical solution of the multi-subband Boltzmann transport equation with collision term describing grain boundary and surface roughness scattering is presented to study the resistivity scaling in metal nanowires. The different scattering mechanisms and the influence of their statistical parameters are analyzed. Instead of a simple power law relating the height or width of a nanowire to its resistivity, the picture appears to be more complicated due to quantum-mechanical scattering and quantization effects, especially for surface roughness scattering.

cond-mat.mes-hall↗

arXiv2015

Modeling surface roughness scattering in metallic nanowires

Ando's model provides a rigorous quantum-mechanical framework for electron-surface roughness scattering, based on the detailed roughness structure. We apply this method to metallic nanowires and improve the model introducing surface roughness distribution functions on a finite domain with analytical expressions for the average surface roughness matrix elements. This approach is valid for any roughness size and extends beyond the commonly used Prange-Nee approximation. The resistivity scaling is obtained from the self-consistent relaxation time solution of the Boltzmann transport equation and is compared to Prange-Nee's approach and other known methods. The results show that a substantial drop in resistivity can be obtained for certain diameters by achieving a large momentum gap between Fermi level states with positive and negative momentum in the transport direction.

cond-mat.mes-hall↗

arXiv2015

Quantum canonical ensemble: a projection operator approach

Fixing the number of particles $N$, the quantum canonical ensemble imposes a constraint on the occupation numbers of single-particle states. The constraint particularly hampers the systematic calculation of the partition function and any relevant thermodynamic expectation value for arbitrary $N$ since, unlike the case of the grand-canonical ensemble, traces in the $N$-particle Hilbert space fail to factorize into simple traces over single-particle states. In this paper we introduce a projection operator that enables a constraint-free computation of the partition function and its derived quantities, at the price of an angular or contour integration. Being applicable to both bosonic and fermionic non-interacting systems in arbitrary dimensions, the projection operator approach provides closed-form expressions for the partition function $Z_N$ and the Helmholtz free energy $F_{\! N}$ as well as for two- and four-point correlation functions. While appearing only as a secondary quantity in the present context, the chemical potential potential emerges as a by-product from the relation $\mu_N = F_{\! N+1} - F_{\! N}$, as illustrated for a two-dimensional fermion gas with $N$ ranging between 2 and 500.

cond-mat.stat-mech↗

arXiv2015

Electron relaxation times and resistivity in metallic nanowires due to tilted grain boundary planes

We calculate the resistivity contribution of tilted grain boundaries with varying parameters in sub-10nm diameter metallic nanowires. The results have been obtained with the Boltzmann transport equation and Fermi's golden rule, retrieving correct state-dependent relaxation times. The standard approximation schemes for the relaxation times are shown to fail when grain boundary tilt is considered. Grain boundaries tilted under the same angle or randomly tilted induce a resistivity decrease.

cond-mat.mes-hall↗