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Caio H. Lewenkopf

Publications and source records attributed to Caio H. Lewenkopf.

At least 19 recordsLinked to original sources

Phase transitions and scale invariance in topological Anderson insulators

We investigate disordered-driven transitions between trivial and topological insulator (TI) phases in two-dimensional (2D) systems. Our study primarily focuses on the BHZ model with Anderson disorder, while other standard 2DTI models exhibit equivalent features. The analysis is based on the local Chern marker (LCM), a local quantity that allows for the characterization of topological transitions in finite and disordered systems. Our simulations indicate that disorder-driven trivial to topological insulator transitions are nicely characterized by $\mathcal{C}_0$, the disorder averaged LCM near the central cell of the system. We show that $\mathcal{C}_0$ is characterized by a single-parameter scaling, namely, $\mathcal{C}_0(M, W, L) \equiv \mathcal{C}_0(z)$ with $z = [W^μ-W_c^μ(M)]L$, where $M$ is the Dirac mass, $W$ is the disorder strength and $L$ is the system size, while $W_c(M) \propto \sqrt{M}$ and $μ\approx 2$ stand for the critical disorder strength and critical exponent, respectively. Our numerical results are in agreement with a theoretical prediction based on a first-order Born approximation (1BA) analysis. These observations lead us to speculate that the universal scaling function we have found is rather general for amorphous and disorder-driven topological phase transitions.

cond-mat.dis-nn

Quantitative comparison of Anderson impurity solvers applied to transport in quantum dots

We study the single impurity Anderson model (SIAM) using the equations of motion method (EOM), the non-crossing approximation (NCA), the one-crossing approximation (OCA), and Wilson's numerical renormalization group (NRG). We calculate the density of states and the linear conductance focusing on their dependence on the chemical potential and on the temperature paying special attention to the Kondo and Coulomb blockade regimes for a large range of model parameters. We report that some standard approximations based on the EOM technique display a rather unexpected poor behavior in the Coulomb blockade regime even at high temperatures. Our study offers a critical comparison between the different methods as well as a detailed compilation of the shortcomings and limitations due the approximations involved in each technique, thus allowing for a cost-benefit analysis of the different solvers that considers both numerical precision and computational performance.

cond-mat.str-el

A numerical method to efficiently calculate the transport properties of large systems: an algorithm optimized for sparse linear solvers

We present a self-contained description of the wave-function matching (WFM) method to calculate electronic quantum transport properties of nanostructures using the Landauer-Büttiker approach. The method is based on a partition of the system between a central region ("conductor") containing $N_S$ sites and an asymptotic region ("leads") characterized by $N_P$ open channels. The two subsystems are linearly coupled and solved simultaneously using an efficient sparse linear solver. Invoking the sparsity of the Hamiltonian matrix representation of the central region, we show that the number of operations required by the WFM method in conductance calculations scales with $\sim N_S\times N_P$ for large $N_S$.

cond-mat.mes-hall

Excitonic structure of the optical conductivity in MoS$_2$ monolayers

We investigate the excitonic spectrum of MoS$_2$ monolayers and calculate its optical absorption properties over a wide range of energies. Our approach takes into account the anomalous screening in two dimensions and the presence of a substrate, both cast by a suitable effective Keldysh potential. We solve the Bethe-Salpeter equation using as a basis a Slater-Koster tight-binding model parameterized to fit ab initio MoS$_2$ band structure calculations. The resulting optical conductivity is in good quantitative agreement with existing measurements up to ultraviolet energies. We establish that the electronic contributions to the C excitons arise not from states in the vicinity of the $Γ$ point, but from a set of $k$-points over extended portions of the Brillouin zone. Our results reinforce the advantages of approaches based on effective models to expeditiously explore the properties and tunability of excitons in TMD systems.

cond-mat.mes-hall

Spin relaxation in disordered graphene: Interplay between puddles and defect-induced magnetism

We study the spin relaxation in graphene due to magnetic moments induced by defects. We propose and employ in our studies a microscopic model that describes magnetic impurity scattering processes mediated by charge puddles. This model incorporates the spin texture related to the defect-induced state. We calibrate our model parameters using experimentally-inferred values. The results we obtain for the spin relaxation times are in very good agreement with experimental findings. Our study leads to a comprehensive explanation for the short spin relaxation times reported in the experimental literature. We also propose a new interpretation for the puzzling experimental observation of enhanced spin relaxation times in hydrogenated graphene samples in terms of a combined effect due to disorder configurations that lead to an increased coupling to the magnetic moments and the tunability of the defect-induced $π$-like magnetism in graphene.

cond-mat.mes-hall

Phononic heat transport in nanomechanical structures: steady-state and pumping

We study the heat transport due to phonons in nanomechanical structures using a phase space representation of non-equilibrium Green's functions. This representation accounts for the atomic degrees of freedom making it particularly suited for the description of small (molecular) junctions systems. We show that for the steady state limit our formalism correctly recovers the heuristic Landauer-like heat conductance for a quantum coherent molecular system coupled to thermal reservoirs. We find general expressions for the non-stationary heat current due to an external periodic drive. In both cases we discuss the quantum thermodynamic properties of the systems. We apply our formalism to the case of a diatomic molecular junction.

cond-mat.mes-hall

Conductance and Kondo Interference beyond Proportional Coupling

The transport properties of nanostructured systems are deeply affected by the geometry of the effective connections to metallic leads. In this work we derive a conductance expression for interacting systems whose connectivity geometries do not meet the Meir-Wingreen proportional coupling condition. As an interesting application, we consider a quantum dot connected coherently to tunable electronic cavity modes. The structure is shown to exhibit a well-defined Kondo effect over a wide range of coupling strengths between the two subsystems. In agreement with recent experimental results, the calculated conductance curves exhibit strong modulations and asymmetric behavior as different cavity modes are swept through the Fermi level. These conductance modulations occur, however, while maintaining robust Kondo singlet correlations of the dot with the electronic reservoir, a direct consequence of the lopsided nature of the device.

cond-mat.mes-hall

Tunable spin-polarized edge transport in inverted quantum-well junctions

Inverted HgTe/CdTe quantum wells have been used as a platform for the realization of 2D topological insulators, bulk insulator materials with spin-helical metallic edges states protected by time-reversal symmetry. This work investigates the spectrum and the charge transport in HgTe/CdTe quantum well junctions both in the topological regime and in the absence of time-reversal symmetry. We model the system using the BHZ effective Hamiltonian and compute the transport properties using recursive Green's functions with a finite differences' method. Specifically, we have studied the material's spatially-resolved conductance in a set-up with a gated central region, forming monopolar (n-n$^{\prime}$-n) and heteropolar (n-p-n, n-TI-n) double junctions, which have been recently realized in experiments. We find regimes in which the edge states carry spin-polarized currents in the central region even in the presence of a small magnetic field, which breaks TRS. More interestingly, the conductance displays spin-dependent, Fabry-Perót-like oscillations as a function of the central gate voltage producing tunable, fully spin-polarized currents through the device.

cond-mat.mes-hall

Time-dependent resonant tunneling transport: Keldysh and Kadanoff-Baym nonequilibrium Green's functions in an analytically soluble problem

Here we address two nonequilibrium Green's functions approaches for a resonant tunneling structure under a sudden switch of a bias. Our aim is to stress that the time-dependent Keldysh formulation of Jauho, Wingreen and Meir, and the partition-free scheme of Stefanucci and Almbladh are formally equivalent in the ubiquitous case of wide-band limit and noninteracting electrons, if leads and dot are in equilibrium before the time-dependent perturbation. We develop explicit closed formulas of the lesser Green's function and time-dependent current, reminding that the different integration limits preclude a face-to-face comparison of two approaches. This study sheds light on both practices, which are of great interest to the mesoscopic transport community.

cond-mat.mes-hall

Electronic transport in disordered MoS$_2$ nanoribbons

We study the electronic structure and transport properties of zigzag and armchair monolayer molybdenum disulfide nanoribbons using an 11-band tight-binding model that accurately reproduces the material's bulk band structure near the band gap. We study the electronic properties of pristine zigzag and armchair nanoribbons, paying particular attention to the edges states that appear within the MoS$_2$ bulk gap. By analyzing both their orbital composition and their local density of states, we find that in zigzag-terminated nanoribbons these states can be localized at a single edge for certain energies independent of the nanoribbon width. We also study the effects of disorder in these systems using the recursive Green's function technique. We show that for the zigzag nanoribbons, the conductance due to the edge states is strongly suppressed by short-range disorder such as vacancies. In contrast, the local density of states still shows edge localization. We also show that long-range disorder has a small effect on the transport properties of nanoribbons within the bulk gap energy window.

cond-mat.mes-hall

Multi-scale approach for strain-engineering of phosphorene

A multi-scale approach for the theoretical description of deformed phosphorene is presented. This approach combines a valence-force model to relate macroscopic strain to microscopic displacements of atoms and a tight-binding model with distance-dependent hopping parameters to obtain electronic properties. The resulting self-consistent electromechanical model is suitable for large-scale modeling of phosphorene devices. We demonstrate this for the case of an inhomogeneously deformed phosphorene drum, which may be used as an exciton funnel.

cond-mat.mes-hall

Coulomb charging energy of vacancy-induced states in graphene

Vacancies in graphene have been proposed to give rise to $π$-like magnetism in carbon materials, a conjecture which has been supported by recent experimental evidence. A key element in this "vacancy magnetism" is the formation of magnetic moments in vacancy-induced electronic states. In this work we compute the charging energy $U$ of a single-vacancy generated localized state for bulk graphene and graphene ribbons. We use a tight-binding model to calculate the dependency of the charging energy $U$ on the amplitudes of the localized wave function on the graphene lattice sites. We show that for bulk graphene $U$ scales with the system size $L$ as $(\ln L)^{-2}$, confirming the predictions in the literature, based on heuristic arguments. In contrast, we find that for realistic system sizes $U$ is of the order of eV, a value that is orders of magnitude higher than the previously reported estimates. Finally, when edges are considered, we show that $U$ is very sensitive to the vacancy position with respect to the graphene flake boundaries. In the case of armchair nanoribbons, we find a strong enhancement of $U$ in certain vacancy positions as compared to the value for vacancies in bulk graphene.

cond-mat.mes-hall

Disorder assisted transmission due to charge puddles in monolayer graphene: Transmission enhancement and local currents

We investigate the contribution of charge puddles to the non-vanishing conductivity minimum in disordered graphene flakes at the charge neutrality point. For that purpose, we study systems with a geometry that suppresses the transmission due to evanescent modes allowing to single out the effect of charge fluctuations in the transport properties. We use the recursive Green's functions technique to obtain local and total transmissions through systems that mimic vanishing density of states at the charge neutrality point in the presence of a local disordered local potential to model the charge puddles. Our microscopic model includes electron-electron interactions via a spin resolved Hubbard mean field term. We establish the relation between the charge puddle disorder potential and the electronic transmission at the charge neutrality point. We discuss the implications of our findings to high mobility graphene samples deposited on different substrates and provide a qualitative interpretation of recent experimental results.

cond-mat.mes-hall

Strain-displacement relations and strain engineering in 2d materials

We investigate the electromechanical coupling in 2d materials. For non-Bravais lattices, we find important corrections to the standard macroscopic strain - microscopic atomic-displacement theory. We put forward a general and systematic approach to calculate strain-displacement relations for several classes of 2d materials. We apply our findings to graphene as a study case, by combining a tight binding and a valence force-field model to calculate electronic and mechanical properties of graphene nanoribbons under strain. The results show good agreement with the predictions of the Dirac equation coupled to continuum mechanics. For this long wave-limit effective theory, we find that the strain-displacement relations lead to a renormalization correction to the strain-induced pseudo-magnetic fields. Implications for nanomechanical properties and electromechanical coupling in 2d materials are discussed.

cond-mat.mes-hall

Disorder-mediated Kondo effect in graphene

We study the emergence of strongly correlated states and Kondo physics in disordered graphene. Diluted short range disorder gives rise to localized midgap states at the vicinity of the system charge neutrality point. We show that long-range disorder, ubiquitous in graphene, allows for the coupling of these localized states to an effective (disorder averaged) metallic band. The system is described by an Anderson-like model. We use the numerical renormalization group (NRG) method to study the distributions of Kondo temperatures $P(T_K)$. The results show that disorder can lead to long logarithmic tails in $P(T_K)$, consistent with a quantum Griffiths phase.

cond-mat.mes-hall

The recursive Green's function method for graphene

We describe how to apply the recursive Green's function method to the computation of electronic transport properties of graphene sheets and nanoribbons in the linear response regime. This method allows for an amenable inclusion of several disorder mechanisms at the microscopic level, as well as inhomogeneous gating, finite temperature, and, to some extend, dephasing. We present algorithms for computing the conductance, density of states, and current densities for armchair and zigzag atomic edge alignments. Several numerical results are presented to illustrate the usefulness of the method.

cond-mat.mes-hall

The role of the disorder range and electronic energy in the graphene nanoribbons perfect transmission

Numerical calculations based on the recursive Green's functions method in the tight-binding approximation are performed to calculate the dimensionless conductance $g$ in disordered graphene nanoribbons with Gaussian scatterers. The influence of the transition from short- to long-ranged disorder on $g$ is studied as well as its effects on the formation of a perfectly conducting channel. We also investigate the dependence of electronic energy on the perfectly conducting channel. We propose and calculate a backscattering estimative in order to establish the connection between the perfectly conducting channel (with $g=1$) and the amount of intervalley scattering.

cond-mat.mes-hall

Finite-difference method for transport of two-dimensional massless Dirac fermions in a ribbon geometry

We present a numerical method to compute the Landauer conductance of noninteracting two-dimensional massless Dirac fermions in disordered systems. The method allows for the introduction of boundary conditions at the ribbon edges and accounts for an external magnetic field. By construction, the proposed discretization scheme avoids the fermion doubling problem. The method does not rely on an atomistic basis and is particularly useful to deal with long-range disorder, the correlation length of which largely exceeds the underlying material crystal lattice spacing. As an application, we study the case of monolayer graphene sheets with zigzag edges subjected to long-range disorder, which can be modeled by a single-cone Dirac equation.

cond-mat.mes-hall