arXiv subjects

Alexander Croy

Publications and source records attributed to Alexander Croy.

At least 37 records · Page 2Linked to original sources

arXiv2020

Mechanical transmission of rotation for molecule gears and solid-state gears

The miniaturization of gears towards the nanoscale is a formidable task posing a variety of challenges to current fabrication technologies. In context, the understanding, via computer simulations, of the mechanisms mediating the transfer of rotational motion between nanoscale gears can be of great help to guide the experimental designs. Based on atomistic molecular dynamics simulations in combination with a nearly rigid-body approximation, we study the transmission of rotational motion between molecule gears and solid-state gears, respectively. For the molecule gears under continuous driving, we identify different regimes of rotational motion depending on the magnitude of the external torque. In contrast, the solid-state gears behave like ideal gears with nearly perfect transmission. Furthermore, we simulate the manipulation of the gears by a scanning-probe tip and we find that the mechanical transmission strongly depends on the center of mass distance between gears. A new regime of transmission is found for the solid-state gears.

cond-mat.mes-hall↗

arXiv2019

Combined molecular dynamics and phase-field modelling of crack propagation in defective graphene

In this work, a combined modelling approach for crack propagation in defective graphene is presented. Molecular dynamics (MD) simulations are used to obtain material parameters (Young's modulus and Poisson ratio) and to determine the energy contributions during the crack evolution. The elastic properties are then applied in phase-field continuum simulations which are based on the Griffith energy criterion for fracture. In particular, the influence of point defects on elastic properties and the fracture toughness are investigated. For the latter, we obtain values consistent with recent experimental findings. Further, we discuss alternative definitions of an effective fracture toughness, which accounts for the conditions of crack propagation and establishes a link between dynamic, discrete and continuous, quasi-static fracture processes on MD level and continuum level, respectively. It is demonstrated that the combination of MD and phase-field simulations is a well-founded approach to identify defect-dependent material parameters.

cond-mat.mtrl-sci↗

arXiv2018

Influence of defect-induced deformations on electron transport in carbon nanotubes

We theoretically investigate the influence of defect-induced long-range deformations in carbon nanotubes on their electronic transport properties. To this end we perform numerical ab-initio calculations using a density-functional-based tight-binding (DFTB) model for various tubes with vacancies. The geometry optimization leads to a change of the atomic positions. There is a strong reconstruction of the atoms near the defect (called "distortion") and there is an additional long-range deformation. The impact of both structural features on the conductance is systematically investigated. We compare short and long CNTs of different kinds with and without long-range deformation. We find for the very thin (9,0)-CNT that the long-range deformation additionally affects the transmission spectrum and the conductance compared to the short-range lattice distortion. The conductance of the larger (11,0)- or the (14,0)-CNT is overall less affected implying that the influence of the long-range deformation decreases with increasing tube diameter. Furthermore, the effect can be either positive or negative depending on the CNT type and the defect type. Our results indicate that the long-range deformation must be included in order to reliably describe the electronic structure of defective, small-diameter zigzag tubes.

cond-mat.mes-hall↗

arXiv2018

Time-dependent framework for energy and charge currents in nanoscale systems

The calculation of time-dependent charge and energy currents in nanoscale systems is a challenging task. Nevertheless it is crucial for gaining a deep understanding of the relevant processes at the nanoscale. We extend the auxiliary-mode approach for time-dependent charge transport to allow for the calculation of energy currents for arbitrary time-dependencies. We apply the approach to two illustrative examples, a single-level system and a benzene ring, demonstrating its usefulness for a wide-range of problems beyond simple toy models, such as molecular devices.

cond-mat.mes-hall↗

arXiv2017

Emergence of Bloch oscillations in one-dimensional systems

Electrons in periodic potentials exhibit oscillatory motion in presence of an electric field. Such oscillations are known as Bloch oscillations. In this article we theoretically investigate the emergence of Bloch oscillations for systems where the electric field is confined to a finite region, like in typical electronic devices. We use a one-dimensional tight-binding model within the single-band approximation to numerically study the dynamics of electrons after a sudden switching-on of the electric field. We find a transition from a regime with direct current to Bloch oscillations when increasing the system size or decreasing the field strength. We propose a pump-probe scheme to observe the oscillations by measuring the accumulated charge as a function of the pulse-length.

cond-mat.mes-hall↗

arXiv2017

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↗

arXiv2016

Valence force model and nanomechanics of single-layer phosphorene

In order to understand the relation of strain and material properties, both a microscopic model connecting a given strain to the displacement of atoms, and a macroscopic model relating applied stress to induced strain, are required. Starting from a valence-force model for black phosphorous (phosphorene) [Kaneta et al., Solid State Communications, 1982, 44, 613] we use recent experimental and computational results to obtain an improved set of valence-force parameters. From the model we calculate the phonon dispersion and the elastic properties of single-layer phosphorene. Finally, we use these results to derive a complete continuum model, including the bending rigidities, valid for long-wavelength deformations of phosphorene. This continuum model is then used to study the properties of pressurized suspended phosphorene sheets.

cond-mat.mes-hall↗

arXiv2016

Strain-tuning of vacancy-induced magnetism in graphene nanoribbons

Vacancies in graphene lead to the appearance of localized electronic states with non-vanishing spin moments. Using a mean-field Hubbard model and an effective double-quantum dot description we investigate the influence of strain on localization and magnetic properties of the vacancy-induced states in semiconducting armchair nanoribbons. We find that the exchange splitting of a single vacancy and the singlet-triplet splitting for two vacancies can be widely tuned by applying uniaxial strain, which is crucial for spintronic applications.

cond-mat.mes-hall↗

arXiv2015

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↗

arXiv2015

Full Counting Statistics of a Non-adiabatic Electron Pump

Non-adiabatic charge pumping through a single-level quantum dot with periodically modulated parameters is studied theoretically. By means of a quantum-master-equation approach the full counting statistics of the system is obtained. We find a trinomial-probability distribution of the charge transfer, which adequately describes the reversal of the pumping current by sweeping the driving frequency. Further, we derive equations of motion for current and noise, and solve those numerically for two different driving schemes. Both show interesting features which can be fully analyzed due to the simple and generic model studied.

cond-mat.mes-hall↗

arXiv2015

Pseudomodes and the corresponding transformation of the temperature-dependent bath correlation function

In open system approaches with non-Markovian environments, the process of inserting an individual mode (denoted as "pseudomode") into the bath or extracting it from the bath is widely employed. This procedure, however, is typically performed on basis of the spectral density (SD) and does not incorporate temperature. Here, we show how the - temperature-dependent - bath correlation function (BCF) transforms in such a process. We present analytic formulae for the transformed BCF and numerically study the differences between factorizing initial state and global thermal (correlated) initial state of mode and bath, respectively. We find that in the regime of strong coupling of the mode to both system and bath, the differences in the BCFs give rise to pronounced differences in the dynamics of the system.

quant-ph↗

arXiv2014

Entanglement Dynamics of Quantum Oscillators Nonlinearly Coupled to Thermal Environments

We study the asymptotic entanglement of two quantum harmonic oscillators nonlinearly coupled to an environment. Coupling to independent baths and a common bath are investigated. Numerical results obtained using the Wangsness-Bloch-Redfield method are supplemented by analytical results in the rotating wave approximation. The asymptotic negativity as function of temperature, initial squeezing and coupling strength, is compared to results for systems with linear system-reservoir coupling. We find that due to the parity conserving nature of the coupling, the asymptotic entanglement is considerably more robust than for the linearly damped cases. In contrast to linearly damped systems, the asymptotic behavior of entanglement is similar for the two bath configurations in the nonlinearly damped case. This is due to the two-phonon system-bath exchange causing a supression of information exchange between the oscillators via the bath in the common bath configuration at low temperatures.

cond-mat.mes-hall↗

arXiv2014

Nonlinear phononics using atomically thin membranes

Phononic crystals and acoustic meta-materials are used to tailor phonon and sound propagation properties by facilitating artificial, periodic structures. Analogous to photonic crystals, phononic band gaps can be created, which influence wave propagation and, more generally, allow engineering of the acoustic properties of a system. Beyond that, nonlinear phenomena in periodic structures have been extensively studied in photonic crystals and atomic Bose-Einstein Condensates in optical lattices. However, creating nonlinear phononic crystals or nonlinear acoustic meta-materials remains challenging and only few examples have been demonstrated. Here we show that atomically thin and periodically pinned membranes support coupled localized modes with nonlinear dynamics. The proposed system provides a platform for investigating nonlinear phononics.

cond-mat.mes-hall↗

arXiv2014

FPU physics with nanomechanical graphene resonators: intrinsic relaxation and thermalization from flexural mode coupling

Thermalization in nonlinear systems is a central concept in statistical mechanics and has been extensively studied theoretically since the seminal work of Fermi, Pasta and Ulam (FPU). Using molecular dynamics and continuum modeling of a ring-down setup, we show that thermalization due to nonlinear mode coupling intrinsically limits the quality factor of nanomechanical graphene drums and turns them into potential test beds for FPU physics. We find the thermalization rate $Γ$ to be independent of radius and scaling as $Γ\sim T^*/ε_{\rm pre}^2$, where $T^*$ and $ε_{\rm pre}$ are effective resonator temperature and prestrain.

cond-mat.mes-hall↗

arXiv2013

Nonlinear-dissipation-induced Entanglement of Coupled Nonlinear Oscillators

The quantum dynamics of two weakly coupled nonlinear oscillators is analytically and numerically investigated in the context of nonlinear dissipation. The latter facilitates the creation and preservation of non-classical steady states. Starting from a microscopic description of two oscillators individually interacting with their dissipative environments, it is found that in addition to energy relaxation, dephasing arises due to the mutual coupling. Using the negativity as an entanglement measure, it is shown that the coupling entangles the oscillators in the long-time limit. For finite temperatures, entanglement sudden death and rebirth are observed.

quant-ph↗

arXiv2013

Multi-phonon relaxation and generation of quantum states in a nonlinear mechanical oscillator

The dissipative quantum dynamics of an anharmonic oscillator is investigated theoretically in the context of carbon-based nano-mechanical systems. In the short-time limit, it is known that macroscopic superposition states appear for such oscillators. In the long-time limit, single and multi-phonon dissipation lead to decoherence of the non-classical states. However, at zero temperature, as a result of two-phonon losses the quantum oscillator eventually evolves into a non-classical steady state. The relaxation of this state due to thermal excitations and one-phonon losses is numerically and analytically studied. The possibility of verifying the occurrence of the non-classical state is investigated and signatures of the quantum features arising in a ring-down setup are presented. The feasibility of the verification scheme is discussed in the context of quantum nano-mechanical systems.

cond-mat.mes-hall↗

arXiv2012

Nonlinear Damping in Graphene Resonators

Based on a continuum mechanical model for single-layer graphene we propose and analyze a microscopic mechanism for dissipation in nanoelectromechanical graphene resonators. We find that coupling between flexural modes and in-plane phonons leads to linear and nonlinear damping of out-of-plane vibrations. By tuning external parameters such as bias and ac voltages, one can cross over from a linear to a nonlinear-damping dominated regime. We discuss the behavior of the effective quality factor in this context.

cond-mat.mes-hall↗

arXiv2012

Non-adiabatic Rectification and Current Reversal in Electron Pumps

Pumping of electrons through nano-scale devices is one of the fascinating achievements in the field of nano-science with a wide range of applications. To optimize the performance of pumps, operating them at high frequencies is mandatory. We consider the influence of fast periodic driving on the average charge transferred through a quantum dot. We show that it is possible to reverse the average current by sweeping the driving frequency only. In connection with this, we observe a rectification of the average current for high frequencies. Since both effects are very robust, as corroborated by analytical results for harmonic driving, they offer a new way of controlling electron pumps.

cond-mat.mes-hall↗