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On data-driven parameterizations of multidimensional generalized Langevin dynamics in the presence of a quadratic potential
Authors:
Maximilian Braun,
Martin Hanke,
Niklas Wolf
Abstract:
We propose a numerical algorithm to construct a Markov model with an extended list of variables to parameterize the equation of motion of a multidimensional coarse-grained physical system in an external potential, when memory effects are relevant. Our method uses autocorrelation data of the stationary velocities, but it avoids the inverse problem of finding the corresponding memory kernel from the…
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We propose a numerical algorithm to construct a Markov model with an extended list of variables to parameterize the equation of motion of a multidimensional coarse-grained physical system in an external potential, when memory effects are relevant. Our method uses autocorrelation data of the stationary velocities, but it avoids the inverse problem of finding the corresponding memory kernel from these data in a first step. Rather, the data are used to construct a Prony series approximation of the autocorrelation function, and the parameters of this Prony series provide the corresponding Markov model. Numerical results for molecular dynamics data show a good match for parameterized models with five auxiliary variables for a one-dimensional, and twelve auxiliary variables for a two-dimensional system.
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Submitted 6 July, 2026;
originally announced July 2026.
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Tuning Structure and Magnetism in Large-Scale 2D Ferromagnet Fe$_3$GeTe$_2$ through Ni Doping
Authors:
Kacho Imtiyaz Ali Khan,
Tauqir Shinwari,
Soheil Ershadrad,
Majid Ahmadi,
Weiben Li,
Hua Lv,
Frans Munnik,
Adriana I. Figueroa,
Manuel Valvidares,
Sandra Ruiz-Gómez,
Lucia Aballe,
Jens Herfort,
Michael Hanke,
Bart Kooi,
Biplab Sanyal,
João Marcelo J. Lopes
Abstract:
Two-dimensional ferromagnets with strong perpendicular magnetic anisotropy exhibit magnetic order down to the monolayer thickness, beneficial for energy-efficient spintronic devices. In this work, molecular beam epitaxy has been employed to realize controlled Ni-doping in Fe$_{3}$GeTe$_{2}$ (FGT) epitaxial films. MBE not only enables a large-scale growth of 2D films, but also allows a precise cont…
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Two-dimensional ferromagnets with strong perpendicular magnetic anisotropy exhibit magnetic order down to the monolayer thickness, beneficial for energy-efficient spintronic devices. In this work, molecular beam epitaxy has been employed to realize controlled Ni-doping in Fe$_{3}$GeTe$_{2}$ (FGT) epitaxial films. MBE not only enables a large-scale growth of 2D films, but also allows a precise control over thickness and doping. X-ray diffraction and scanning transmission electron microscopy (STEM) reveal the formation of high-quality epitaxial films of pristine and Ni-doped FGT on graphene via van der Waals (vdW) epitaxy. Integrated differential phase contrast STEM images further provide in-depth information on Ni substitution and intercalation into the vdW gaps. Ni incorporation in doped films results in the shrinking of both in-plane and out-of-plane lattice parameters. Superconducting Quantum Interference Device, Hall, and X-ray magnetic circular dichroism measurements were utilized to probe the ferromagnetic properties of the films. Due to both Ni substitution and intercalation into the vdW gaps for Ni-doped FGT films, we observed a suppression of PMA and a drastic reduction in the Curie temperature down to 50 K. Our density functional theory based calculations of structural and magnetic properties further supports and provide deep insights into the variations of magnetic exchange interaction parameters and atom-projected magnetocrystalline anisotropy energies due to Ni doping to understand the experimental observations.
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Submitted 24 April, 2026; v1 submitted 14 April, 2026;
originally announced April 2026.
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Proximity-tuned Magnetic and Transport Anomalies in All-epitaxial Fe5-xGeTe2/WSe2 Van der Waals Heterostructures
Authors:
Hua Lv,
Tauqir Shinwari,
Kacho Imtiyaz Ali Khan,
Jens Herfort,
Chen Chen,
Joan M. Redwing,
Mehak Loyal,
Gerhard Jakob,
Mathias Klaeui,
Achim Trampert,
Bernat Mundet,
Belen Ballesteros,
Manfred Ramsteiner,
Roman Engel-Herbert,
Michael Hanke,
Joao Marcelo J. Lopes
Abstract:
Van der Waals (vdW) heterostructures combining two-dimensional (2D) ferromagnets and semiconducting transition-metal dichalcogenides (TMDCs) offer highly promising opportunities for tailoring 2D magnetism through interfacial proximity effects, enabling unique physical phenomena inaccessible in 3D systems and achieving functionalities beyond conventional spintronics. However, current fabrication of…
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Van der Waals (vdW) heterostructures combining two-dimensional (2D) ferromagnets and semiconducting transition-metal dichalcogenides (TMDCs) offer highly promising opportunities for tailoring 2D magnetism through interfacial proximity effects, enabling unique physical phenomena inaccessible in 3D systems and achieving functionalities beyond conventional spintronics. However, current fabrication of vdW heterostructures still relies heavily on the manual stacking of exfoliated 2D flakes, leading to critical challenges in scalability, interfacial quality, thickness control and device integration. This work reports on the realization of all-epitaxial, high-quality Fe5-xGeTe2(FGT)/WSe2 heterostructures exhibiting perpendicular magnetic anisotropy (PMA) and room-temperature ferromagnetism. The FGT/WSe2 system demonstrates temperature-driven magnetic transitions, higher-order PMA contributions and large anisotropic magnetoresistance, highlighting sublattice-specific contributions to magnetic and transport properties. Notably, the FGT/WSe2 heterostructures display unconventional physical phenomena, including thickness- and temperature-dependent sign reversal of exchange bias, a reversed thickness trend in the unconventional Hall effect, and a non-monotonic PMA-thickness dependence. These anomalies indicate pronounced interfacial contributions arising from proximity effects enhanced by epitaxial interface quality. Collectively, this study provides deep insights into the magnetic and transport properties of FGT/WSe2 vdW heterostructures, establishing a scalable platform for exploring emergent 2D physics and advancing next-generation 2D spintronic technologies.
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Submitted 15 December, 2025;
originally announced December 2025.
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Determining extended Markov parameterizations for vector-valued generalized Langevin Equations
Authors:
Niklas Bockius,
Maximilian Braun,
Kay Hofmann,
Friederike Schmid,
Martin Hanke
Abstract:
The generalized Langevin equation is used as a model for various coarse-grained physical processes, e.g., the time evolution of the velocity of a given larger particle in an implicitly represented solvent, when the relevant time scales of the dynamics of the larger particle and the solvent particles are not strictly separated. Since this equation involves an integrated history of past velocities,…
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The generalized Langevin equation is used as a model for various coarse-grained physical processes, e.g., the time evolution of the velocity of a given larger particle in an implicitly represented solvent, when the relevant time scales of the dynamics of the larger particle and the solvent particles are not strictly separated. Since this equation involves an integrated history of past velocities, considerable efforts have been made to approximate this dynamics by data-driven Markov models, where auxiliary variables are used to compensate for the memory term. In recent works we have developed two algorithms which can be used for this purpose, provided the dynamics in question are scalar processes. Here we extend these algorithms to vector-valued processes. As a physical test bed we consider an S-shaped particle sliding on a planar substrate, which gives rise to a truly two-dimensional velocity process. The two algorithms provide Markov approximations of this process with 10-20 auxiliary variables and a very accurate fit of the given autocorrelation data over the entire time interval where these data are non-negligible.
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Submitted 12 November, 2025;
originally announced November 2025.
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Above-room-temperature ferromagnetism in large-area epitaxial Fe3GaTe2/graphene van der Waals heterostructures
Authors:
Tauqir Shinwari,
Kacho Imtiyaz Ali Khan,
Hua Lv,
Atekelte Abebe Kassa,
Frans Munnik,
Simon Josephy,
Achim Trampert,
Victor Ukleev,
Chen Luo,
Florin Radu,
Jens Herfort,
Michael Hanke,
Joao Marcelo Jordao Lopes
Abstract:
Fe3GaTe2 (FGaT), a two-dimensional (2D) layered ferromagnetic metal, exhibits a high Curie temperature (TC) ~ 360 K along with strong perpendicular magnetic anisotropy (PMA), making it a promising material candidate for next-generation energy-efficient magnetic devices. However, the vast majority of studies on FGaT to date have been limited to millimeter-sized bulk crystals and exfoliated flakes,…
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Fe3GaTe2 (FGaT), a two-dimensional (2D) layered ferromagnetic metal, exhibits a high Curie temperature (TC) ~ 360 K along with strong perpendicular magnetic anisotropy (PMA), making it a promising material candidate for next-generation energy-efficient magnetic devices. However, the vast majority of studies on FGaT to date have been limited to millimeter-sized bulk crystals and exfoliated flakes, which are unsuitable for practical applications and integration into device processing. Also, its combination with other 2D materials to form van der Waals heterostructures has only been achieved by flake stacking. Consequently, the controlled large-scale growth of FGaT and related heterostructures remains largely unexplored. In this work, we demonstrate a breakthrough in the high-quality, large-scale growth of epitaxial FGaT thin films on single-crystalline graphene/SiC templates using molecular beam epitaxy. Structural characterization confirms the high crystalline quality of the continuous FGaT/graphene van der Waals heterostructures. Temperature-dependent magnetization and anomalous Hall measurements reveal robust PMA with an enhanced TC well above room temperature, reaching up to 400 K. Furthermore, X-ray absorption and X-ray magnetic circular dichroism spectra provide insight into the spin and orbital magnetic moment contributions, further validating the high TC and robust PMA. These findings are highly significant for the future development of high-performance spintronic devices based on 2D heterostructures, with potential applications in next-generation data storage, logic processing and quantum technologies.
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Submitted 9 May, 2025;
originally announced May 2025.
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Large-area synthesis of ferromagnetic Fe$_{5-x}$GeTe$_{2}$/graphene van der Waals heterostructures with Curie temperature above room temperature
Authors:
H. Lv,
A. da Silva,
A. I. Figueroa,
C. Guillemard,
I. Fernández Aguirre,
L. Camosi,
L. Aballe,
M. Valvidares,
S. O. Valenzuela,
J. Schubert,
M. Schmidbauer,
J. Herfort,
M. Hanke,
A. Trampert,
R. Engel-Herbert,
M. Ramsteiner,
J. M. J. Lopes
Abstract:
Van der Waals (vdW) heterostructures combining layered ferromagnets and other two-dimensional (2D) crystals are promising building blocks for the realization of ultra-compact devices with integrated magnetic, electronic and optical functionalities. Their implementation in various technologies depends strongly on the development of a bottom-up scalable synthesis approach allowing to realize highly…
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Van der Waals (vdW) heterostructures combining layered ferromagnets and other two-dimensional (2D) crystals are promising building blocks for the realization of ultra-compact devices with integrated magnetic, electronic and optical functionalities. Their implementation in various technologies depends strongly on the development of a bottom-up scalable synthesis approach allowing to realize highly uniform heterostructures with well-defined interfaces between different 2D layered materials. It also requires that each material component of the heterostructure remains functional, which ideally includes ferromagnetic order above room temperature for 2D ferromagnets. Here, we demonstrate large-area growth of Fe$_{5-x}$GeTe$_{2}$/graphene heterostructures achieved by vdW epitaxy of Fe$_{5-x}$GeTe$_{2}$ on epitaxial graphene. Structural characterization confirmed the realization of a continuous vdW heterostructure film with a sharp interface between Fe$_{5-x}$GeTe$_{2}$ and graphene. Magnetic and transport studies revealed that the ferromagnetic order persists well above 300 K with a perpendicular magnetic anisotropy. In addition, epitaxial graphene on SiC(0001) continues to exhibit a high electronic quality. These results represent an important advance beyond non-scalable flake exfoliation and stacking methods, thus marking a crucial step toward the implementation of ferromagnetic 2D materials in practical applications.
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Submitted 17 March, 2023;
originally announced March 2023.
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Scanning X-ray diffraction microscopy of a 6 GHz surface acoustic wave
Authors:
M. Hanke,
N. Ashurbekov,
E. Zatterin,
M. E. Msall,
J. Hellemann,
P. V. Santos,
T. U. Schulli,
S. Ludwig
Abstract:
Surface acoustic waves at frequencies beyond a few GHz are promising components for quantum technology applications. Applying scanning X-ray diffraction microcopy we directly map the locally resolved components of the three-dimensional strain field generated by a standing surface acoustic wave on GaAs with wavelength $λ\simeq500\,$nm corresponding to frequencies near 6 GHz. We find that the lattic…
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Surface acoustic waves at frequencies beyond a few GHz are promising components for quantum technology applications. Applying scanning X-ray diffraction microcopy we directly map the locally resolved components of the three-dimensional strain field generated by a standing surface acoustic wave on GaAs with wavelength $λ\simeq500\,$nm corresponding to frequencies near 6 GHz. We find that the lattice distortions perpendicular to the surface are phase-shifted compared to those in propagation direction. Model calculations based on Rayleigh waves confirm our measurements. Our results represent a break through in providing a full characterization of a radio frequency surface acoustic wave beyond plain imaging.
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Submitted 28 September, 2022;
originally announced September 2022.
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Large-area van der Waals epitaxy and magnetic characterization of Fe$_3$GeTe$_2$ films on graphene
Authors:
J. Marcelo J. Lopes,
Dietmar Czubak,
Eugenio Zallo,
Adriana I. Figueroa,
Charles Guillemard,
Manuel Valvidares,
Juan Rubio Zuazo,
Jesús López-Sanchéz,
Sergio O. Valenzuela,
Michael Hanke,
Manfred Ramsteiner
Abstract:
Scalable fabrication of magnetic 2D materials and heterostructures constitutes a crucial step for scaling down current spintronic devices and the development of novel spintronic applications. Here, we report on van der Waals (vdW) epitaxy of the layered magnetic metal Fe$_3$GeTe$_2$ - a 2D crystal with highly tunable properties and a high prospect for room temperature ferromagnetism - directly on…
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Scalable fabrication of magnetic 2D materials and heterostructures constitutes a crucial step for scaling down current spintronic devices and the development of novel spintronic applications. Here, we report on van der Waals (vdW) epitaxy of the layered magnetic metal Fe$_3$GeTe$_2$ - a 2D crystal with highly tunable properties and a high prospect for room temperature ferromagnetism - directly on graphene by employing molecular beam epitaxy. Morphological and structural characterization confirmed the realization of large-area, continuous Fe$_3$GeTe$_2$/graphene heterostructure films with stable interfaces and good crystalline quality. Furthermore, magneto-transport and X-ray magnetic circular dichroism investigations confirmed a robust out-of-plane ferromagnetism in the layers, comparable to state-of-the-art exfoliated flakes from bulk crystals. These results are highly relevant for further research on wafer-scale growth of vdW heterostructures combining Fe$_3$GeTe$_2$ with other layered crystals such as transition metal dichalcogenides for the realization of multifunctional, atomically thin devices.
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Submitted 19 April, 2021;
originally announced April 2021.
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Model reduction techniques for the computation of extended Markov parameterizations for generalized Langevin equations
Authors:
Niklas Bockius,
Jeanine Shea,
Gerhard Jung,
Friederike Schmid,
Martin Hanke
Abstract:
The generalized Langevin equation is a model for the motion of coarse-grained particles where dissipative forces are represented by a memory term. The numerical realization of such a model requires the implementation of a stochastic delay-differential equation and the estimation of a corresponding memory kernel. Here we develop a new approach for computing a data-driven Markov model for the motion…
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The generalized Langevin equation is a model for the motion of coarse-grained particles where dissipative forces are represented by a memory term. The numerical realization of such a model requires the implementation of a stochastic delay-differential equation and the estimation of a corresponding memory kernel. Here we develop a new approach for computing a data-driven Markov model for the motion of the particles, given equidistant samples of their velocity autocorrelation function. Our method bypasses the determination of the underlying memory kernel by representing it via up to about twenty auxiliary variables. The algorithm is based on a sophisticated variant of the Prony method for exponential interpolation and employs the Positive Real Lemma from model reduction theory to extract the associated Markov model. We demonstrate the potential of this approach for the test case of anomalous diffusion, where data are given analytically, and then apply our method to velocity autocorrelation data of molecular dynamics simulations of a colloid in a Lennard-Jones fluid. In both cases, the VACF and the memory kernel can be reproduced very accurately. Moreover, we show that the algorithm can also handle input data with large statistical noise. We anticipate that it will be a very useful tool in future studies that involve dynamic coarse-graining of complex soft matter systems.
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Submitted 7 January, 2021;
originally announced January 2021.
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Structural properties of Co$_{2}$TiSi films on GaAs(001)
Authors:
B Jenichen,
J Herfort,
M Hanke,
U Jahn,
X Kong,
M T Dau,
A Trampert,
H Kirmse,
S C Erwin
Abstract:
Co$_{2}$TiSi films were grown by molecular beam epitaxy on GaAs(001) and analyzed using reflection high-energy electron diffraction, and electron microscopy. In addition, X-ray diffraction was combined with lattice parameter calculations by density functional theory comparing the \textit{L$2_1$} and \textit{B}2 structures and considering the influence of non--stoichiometry. Columnar growth is foun…
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Co$_{2}$TiSi films were grown by molecular beam epitaxy on GaAs(001) and analyzed using reflection high-energy electron diffraction, and electron microscopy. In addition, X-ray diffraction was combined with lattice parameter calculations by density functional theory comparing the \textit{L$2_1$} and \textit{B}2 structures and considering the influence of non--stoichiometry. Columnar growth is found and attributed to inhomogeneous epitaxial strain from non-random alloying. In films with thicknesses up to 13~nm these columns may be the origin of perpendicular magnetization with the easy axis perpendicular to the sample surface. We found \textit{L$2_1$} and \textit{B}2 ordered regions, however the [Co]/[Ti]--ratio is changing in dependence of the position in the film. The resulting columnar structure is leading to anisotropic \textit{B}2--ordering with the best order parallel to the axes of the columns.
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Submitted 11 July, 2019;
originally announced July 2019.
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Ordered structure of FeGe$_2$ formed during solid-phase epitaxy
Authors:
B Jenichen,
M Hanke,
S Gaucher,
A Trampert,
J Herfort,
H Kirmse,
B Haas,
E Willinger,
X Huang,
S C Erwin
Abstract:
Fe$_{3}$Si/Ge(Fe,Si)/Fe$_{3}$Si thin film stacks were grown by a combination of molecular beam epitaxy and solid phase epitaxy (Ge on Fe$_{3}$Si). The stacks were analyzed using electron microscopy, electron diffraction, and synchrotron X-ray diffraction. The Ge(Fe,Si) films crystallize in the well oriented, layered tetragonal structure FeGe$_{2}$ with space group P4mm. This kind of structure does…
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Fe$_{3}$Si/Ge(Fe,Si)/Fe$_{3}$Si thin film stacks were grown by a combination of molecular beam epitaxy and solid phase epitaxy (Ge on Fe$_{3}$Si). The stacks were analyzed using electron microscopy, electron diffraction, and synchrotron X-ray diffraction. The Ge(Fe,Si) films crystallize in the well oriented, layered tetragonal structure FeGe$_{2}$ with space group P4mm. This kind of structure does not exist as a bulk material and is stabilized by solid phase epitaxy of Ge on Fe$_{3}$Si. We interpret this as an ordering phenomenon induced by minimization of the elastic energy of the epitaxial film.
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Submitted 11 July, 2019;
originally announced July 2019.
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Lattice matched Volmer-Weber growth of Fe$_3$Si on GaAs(001) -- the influence of the growth rate
Authors:
B Jenichen,
Z Cheng,
M Hanke,
J Herfort,
A Trampert
Abstract:
We investigate the formation of lattice matched single-crystalline Fe$_3$Si/GaAs(001) ferromagnet/semiconductor hybrid structures by Volmer-Weber island growth, starting from the epitaxial growth of isolated Fe$_3$Si islands up to the formation of continuous films as a result of island coalescence. We find coherent defect-free layers exhibiting compositional disorder near the Fe$_3$Si/GaAs-interfa…
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We investigate the formation of lattice matched single-crystalline Fe$_3$Si/GaAs(001) ferromagnet/semiconductor hybrid structures by Volmer-Weber island growth, starting from the epitaxial growth of isolated Fe$_3$Si islands up to the formation of continuous films as a result of island coalescence. We find coherent defect-free layers exhibiting compositional disorder near the Fe$_3$Si/GaAs-interface for higher growth rates, whereas they are fully ordered for lower growth rates.
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Submitted 27 August, 2019; v1 submitted 11 July, 2019;
originally announced July 2019.
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Generalized Langevin dynamics: Construction and numerical integration of non-Markovian particle-based models
Authors:
Gerhard Jung,
Martin Hanke,
Friederike Schmid
Abstract:
We propose a generalized Langevin dynamics (GLD) technique to construct non-Markovian particle-based coarse-grained models from fine-grained reference simulations and to efficiently integrate them. The proposed GLD model has the form of a discretized generalized Langevin equation with distance-dependent two-particle contributions to the self- and pair-memory kernels. The memory kernels are iterati…
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We propose a generalized Langevin dynamics (GLD) technique to construct non-Markovian particle-based coarse-grained models from fine-grained reference simulations and to efficiently integrate them. The proposed GLD model has the form of a discretized generalized Langevin equation with distance-dependent two-particle contributions to the self- and pair-memory kernels. The memory kernels are iteratively reconstructed from the dynamical correlation functions of an underlying fine-grained system. We develop a simulation algorithm for this class of non-Markovian models that scales linearly with the number of coarse-grained particles. Our GLD method is suitable for coarse-grained studies of systems with incomplete time scale separation, as is often encountered, e.g., in soft matter systems.
We apply the method to a suspension of nanocolloids with frequency-dependent hydrodynamic interactions. We show that the results from GLD simulations perfectly reproduce the dynamics of the underlying fine-grained system. The effective speedup of these simulations amounts to a factor of about $10^4$. Additionally, the transferability of the coarse-grained model with respect to changes of the nanocolloid density is investigated. The results indicate that the model is transferable to systems with nanocolloid densities that differ by up to one order of magnitude from the density of the reference system.
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Submitted 15 November, 2018; v1 submitted 1 August, 2018;
originally announced August 2018.
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Iterative Reconstruction of Memory Kernels
Authors:
Gerhard Jung,
Martin Hanke,
Friederike Schmid
Abstract:
In recent years, it has become increasingly popular to construct coarse-grained models with non-Markovian dynamics to account for an incomplete separation of time scales. One challenge of a systematic coarse-graining procedure is the extraction of the dynamical properties, namely, the memory kernel, from equilibrium all-atom simulations. In this article, we propose an iterative method for memory r…
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In recent years, it has become increasingly popular to construct coarse-grained models with non-Markovian dynamics to account for an incomplete separation of time scales. One challenge of a systematic coarse-graining procedure is the extraction of the dynamical properties, namely, the memory kernel, from equilibrium all-atom simulations. In this article, we propose an iterative method for memory reconstruction from dynamical correlation functions. Compared to previously proposed noniterative techniques, it ensures by construction that the target correlation functions of the original fine-grained systems are reproduced accurately by the coarse-grained system, regardless of time step and discretization effects. Furthermore, we also propose a new numerical integrator for generalized Langevin equations that is significantly more accurate than the more commonly used generalization of the velocity Verlet integrator. We demonstrate the performance of the above-described methods using the example of backflow-induced memory in the Brownian diffusion of a single colloid. For this system, we are able to reconstruct realistic coarse-grained dynamics with time steps about 200 times larger than those used in the original molecular dynamics simulations.
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Submitted 22 September, 2017;
originally announced September 2017.
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Molecular dynamics simulations in hybrid particle-continuum schemes: Pitfalls and caveats
Authors:
Stefanie Stalter,
Leonid Yelash,
Nehzat Emamy,
Antonia Statt,
Martin Hanke,
Maria Lukáčová-Medvid'ová,
Peter Virnau
Abstract:
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations typically pose a computational bottleneck, which we investigate in detail in this study. We find that it is preferable to simulate many small systems as opposed to a…
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Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations typically pose a computational bottleneck, which we investigate in detail in this study. We find that it is preferable to simulate many small systems as opposed to a few large systems, and that a choice of a simple isokinetic thermostat is typically sufficient while thermostats such as Lowe-Andersen allow for simulations at elevated viscosity. We discuss suitable choices for time steps and finite-size effects which arise in the limit of very small simulation boxes. We also argue that if colloidal systems are considered as opposed to atomistic systems, the gap between microscopic and macroscopic simulations regarding time and length scales is significantly smaller. We also propose a novel reduced-order technique for the coupling to the macroscopic solver, which allows us to approximate a non-linear stress-strain relation efficiently and thus further reduce computational effort of microscopic simulations.
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Submitted 26 October, 2017; v1 submitted 19 June, 2017;
originally announced June 2017.
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Influence of strain relaxation in axial (In,Ga)N/GaN nanowire heterostructures on their electronic properties
Authors:
Oliver Marquardt,
Thilo Krause,
Vladimir Kaganer,
Javier Martin-Sanchez,
Michael Hanke,
Oliver Brandt
Abstract:
We present a systematic study of the influence of elastic strain relaxation on the built-in electrostatic potentials and the electronic properties of axial (In,Ga)N/GaN nanowire heterostructures. We employ and evaluate analytical and numerical approaches to compute strain and polarization potentials. These two ingredients then enter an eight-band k.p model to compute electron and hole ground state…
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We present a systematic study of the influence of elastic strain relaxation on the built-in electrostatic potentials and the electronic properties of axial (In,Ga)N/GaN nanowire heterostructures. We employ and evaluate analytical and numerical approaches to compute strain and polarization potentials. These two ingredients then enter an eight-band k.p model to compute electron and hole ground states and energies. Our analysis reveals that for a sufficiently large ratio between the thickness of the (In,Ga)N disk and the diameter of the nanowire, the elastic relaxation leads to a significant reduction of the built-in electrostatic potential in comparison to a planar system of similar layer thickness and In content. However, a complete elimination of the built-in potential cannot be achieved in axial nanowire heterostructures. Nevertheless, the reduction of the built-in electrostatic potential leads to a significant modification of the electron and hole energies. Our findings indicate that the range of accessible ground state transition energies in an axial (In,Ga)N/GaN nanowire heterostructure is limited due to the reduced influence of polarization potentials for thicker disks. Additionally, we find that strain and polarization potentials induce complex confinement features of electrons and holes, which depend on the In content, shape, and dimensions of the heterostructure.
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Submitted 25 August, 2016;
originally announced August 2016.
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Counterintuitive strain distribution in axial (In,Ga)N/GaN nanowires
Authors:
Thilo Krause,
Michael Hanke,
Oliver Brandt,
Achim Trampert
Abstract:
We study the three-dimensional deformation field induced by an axial (In,Ga)N segment in a GaN nanowire. Using the finite element method within the framework of linear elasticity theory, we study the dependence of the strain field on the ratio of segment length and nanowire radius. Contrary to intuition, the out-of-plane-component of the elastic strain tensor is found to assume large negative valu…
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We study the three-dimensional deformation field induced by an axial (In,Ga)N segment in a GaN nanowire. Using the finite element method within the framework of linear elasticity theory, we study the dependence of the strain field on the ratio of segment length and nanowire radius. Contrary to intuition, the out-of-plane-component of the elastic strain tensor is found to assume large negative values for a length-to-radius ratio close to one. We show that this unexpected effect is a direct consequence of the deformation of the nanowire at the free sidewalls and the associated large shear strain components. Simulated reciprocal space maps of a single (In,Ga)N/GaN nanowire demonstrate that nanofocus x-ray diffraction is a suitable technique to assess this peculiar strain state experimentally.
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Submitted 10 February, 2016;
originally announced February 2016.
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Diffraction at GaAs/Fe$_{3}$Si core/shell nanowires: the formation of nanofacets
Authors:
Bernd Jenichen,
Michael Hanke,
Maria Hilse,
Jens Herfort,
Achim Trampert,
Steven C. Erwin
Abstract:
GaAs/Fe$_{3}$Si core/shell nanowire structures were fabricated by molecular-beam epitaxy on oxidized Si(111) substrates and investigated by synchrotron x-ray diffraction. The surfaces of the Fe$_3$Si shells exhibit nanofacets. These facets consist of well pronounced Fe$_3$Si{111} planes. Density functional theory reveals that the Si-terminated Fe$_3$Si{111} surface has the lowest energy in agreeme…
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GaAs/Fe$_{3}$Si core/shell nanowire structures were fabricated by molecular-beam epitaxy on oxidized Si(111) substrates and investigated by synchrotron x-ray diffraction. The surfaces of the Fe$_3$Si shells exhibit nanofacets. These facets consist of well pronounced Fe$_3$Si{111} planes. Density functional theory reveals that the Si-terminated Fe$_3$Si{111} surface has the lowest energy in agreement with the experimental findings. We can analyze the x-ray diffuse scattering and diffraction of the ensemble of nanowires avoiding the signal of the substrate and poly-crystalline films located between the wires. Fe$_3$Si nanofacets cause streaks in the x-ray reciprocal space map rotated by an azimuthal angle of 30° compared with those of bare GaAs nanowires. In the corresponding TEM micrograph the facets are revealed only if the incident electron beam is oriented along [1$\overline{1}$0] in accordance with the x-ray results. Additional maxima in the x-ray scans indicate the onset of chemical reactions between Fe$_{3}$Si shells and GaAs cores occurring at increased growth temperatures.
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Submitted 13 April, 2016; v1 submitted 7 December, 2015;
originally announced December 2015.
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Synthesis of atomically thin hexagonal boron nitride films on nickel foils by molecular beam epitaxy
Authors:
S. Nakhaie,
J. M. Wofford,
T. Schumann,
U. Jahn,
M. Ramsteiner,
M. Hanke,
J. M. J. Lopes,
H. Riechert
Abstract:
Hexagonal boron nitride (h-BN) is a layered two-dimensional material with properties that make it promising as a dielectric in various applications. We report the growth of h-BN films on Ni foils from elemental B and N using molecular beam epitaxy. The presence of crystalline h-BN over the entire substrate is confirmed by Raman spectroscopy. Atomic force microscopy is used to examine the morpholog…
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Hexagonal boron nitride (h-BN) is a layered two-dimensional material with properties that make it promising as a dielectric in various applications. We report the growth of h-BN films on Ni foils from elemental B and N using molecular beam epitaxy. The presence of crystalline h-BN over the entire substrate is confirmed by Raman spectroscopy. Atomic force microscopy is used to examine the morphology and continuity of the synthesized films. A scanning electron microscopy study of films obtained using shorter depositions offers insight into the nucleation and growth behavior of h-BN on the Ni substrate. The morphology of h-BN was found to evolve from dendritic, star-shaped islands to larger, smooth triangular ones with increasing growth temperature.
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Submitted 28 May, 2015; v1 submitted 26 January, 2015;
originally announced January 2015.
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Picosecond strain dynamics in Ge$_{2}$Sb$_{2}$Te$_{5}$ monitored by time-resolved x-ray diffraction
Authors:
Paul Fons,
Peter Rodenbach,
Kirill V. Mitrofanov,
Alexander V. Kolobov,
Junji Tominaga,
Roman Shayduk,
Alessandro Giussani,
Raffaella Calarco,
Michael Hanke,
Henning Riechert,
Robert E. Simpson,
Muneaki Hase
Abstract:
Coherent phonons (CP) generated by laser pulses on the femtosecond scale have been proposed as a means to achieve ultrafast, non-thermal switching in phase-change materials such as Ge$_{2}$Sb$_{2}$Te$_{5}$(GST). Here we use ultrafast optical pump pulses to induce coherent acoustic phonons and stroboscopically measure the corresponding lattice distortions in GST using 100 ps x-ray pulses from the E…
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Coherent phonons (CP) generated by laser pulses on the femtosecond scale have been proposed as a means to achieve ultrafast, non-thermal switching in phase-change materials such as Ge$_{2}$Sb$_{2}$Te$_{5}$(GST). Here we use ultrafast optical pump pulses to induce coherent acoustic phonons and stroboscopically measure the corresponding lattice distortions in GST using 100 ps x-ray pulses from the ESRF storage ring. A linear-chain model provides a good description of the observed changes in the diffraction signal, however, the magnitudes of the measured shifts are too large to be explained by thermal effects alone implying the presence of transient non-equilibrium electron heating in addition to temperature driven expansion. The information on the movement of atoms during the excitation process can lead to greater insight into the possibilities of using CP-induced phase-transitions in GST.
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Submitted 24 September, 2014;
originally announced September 2014.
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The effect of the buffer layer coupling on the lattice parameter of epitaxial graphene on SiC(0001)
Authors:
Timo Schumann,
Martin Dubslaff,
Myriano H. Oliveira Jr.,
Michael Hanke,
J. Marcelo J. Lopes,
Henning Riechert
Abstract:
Grazing incidence X-ray diffraction (GID) was employed to probe the structure of atomically thin carbon layers on SiC(0001): a so-called buffer layer (BL) with a $6(\sqrt{3}\times\sqrt{3})$R30$^\circ$ periodicity, a monolayer graphene (MLG) on top of the BL, and a bilayer graphene (BLG). The GID analysis was complemented by Raman spectroscopy. The lattice parameter of each layer was measured with…
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Grazing incidence X-ray diffraction (GID) was employed to probe the structure of atomically thin carbon layers on SiC(0001): a so-called buffer layer (BL) with a $6(\sqrt{3}\times\sqrt{3})$R30$^\circ$ periodicity, a monolayer graphene (MLG) on top of the BL, and a bilayer graphene (BLG). The GID analysis was complemented by Raman spectroscopy. The lattice parameter of each layer was measured with high precision by GID. The BL possesses a different lattice parameter and corrugation when it is uncovered or beneath MLG. Our results demonstrate that the interfacial BL is the main responsible for the strain in MLG. By promoting its decoupling from the substrate via intercalation, it turns into graphene, leading to a simultaneous relaxation of the MLG and formation of a quasi-free-standing BLG.
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Submitted 24 June, 2014;
originally announced June 2014.
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Localization and defects in axial (In,Ga)N/GaN nanowire heterostructures investigated by spatially-resolved luminescence spectroscopy
Authors:
Jonas Lähnemann,
Christian Hauswald,
Martin Wölz,
Uwe Jahn,
Michael Hanke,
Lutz Geelhaar,
Oliver Brandt
Abstract:
(In,Ga)N insertions embedded in self-assembled GaN nanowires are of current interest for applications in solid state light emitters. Such structures exhibit a notoriously broad emission band. We use cathodoluminescence spectral imaging in a scanning electron microscope and micro-photoluminescence spectroscopy on single nanowires to learn more about the mechanisms underlying this emission. We obser…
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(In,Ga)N insertions embedded in self-assembled GaN nanowires are of current interest for applications in solid state light emitters. Such structures exhibit a notoriously broad emission band. We use cathodoluminescence spectral imaging in a scanning electron microscope and micro-photoluminescence spectroscopy on single nanowires to learn more about the mechanisms underlying this emission. We observe a shift of the emission energy along the stack of six insertions within single nanowires that may be explained by compositional pulling. Our results also corroborate reports that the localization of carriers at potential fluctuations within the insertions plays a crucial role for the luminescence of these nanowire based emitters. Furthermore, we resolve contributions from both structural and point defects in our measurements.
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Submitted 7 May, 2014;
originally announced May 2014.
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Current path in light emitting diodes based on nanowire ensembles
Authors:
Friederich Limbach,
Christian Hauswald,
Jonas Lähnemann,
Martin Wölz,
Oliver Brandt,
Achim Trampert,
Michael Hanke,
Uwe Jahn,
Raffaella Calarco,
Lutz Geelhaar,
Henning Riechert
Abstract:
Light emitting diodes (LEDs) were fabricated using ensembles of free-standing (In,Ga)N/GaN nanowires (NWs) grown on Si substrates in the self-induced growth mode by molecular beam epitaxy. Electron beam induced current analysis, cathodoluminescence as well as biased $μ$-photoluminescence spectroscopy, transmission electron microscopy, and electrical measurements indicate that the electroluminescen…
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Light emitting diodes (LEDs) were fabricated using ensembles of free-standing (In,Ga)N/GaN nanowires (NWs) grown on Si substrates in the self-induced growth mode by molecular beam epitaxy. Electron beam induced current analysis, cathodoluminescence as well as biased $μ$-photoluminescence spectroscopy, transmission electron microscopy, and electrical measurements indicate that the electroluminescence of such LEDs is governed by the differences in the individual current densities of the single-NW LEDs operated in parallel, i.e. by the inhomogeneity of the current path in the ensemble LED. In addition, the optoelectronic characterization leads to the conclusion that these NWs exhibit N-polarity and that the (In,Ga)N quantum well states in the NWs are subject to a non-vanishing quantum confined Stark effect.
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Submitted 26 October, 2012;
originally announced October 2012.
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Coexistence of quantum-confined Stark effect and localized states in an (In,Ga)N/GaN nanowire heterostructure
Authors:
Jonas Lähnemann,
Oliver Brandt,
Carsten Pfüller,
Timur Flissikowski,
Uwe Jahn,
Esperanza Luna,
Michael Hanke,
Matthias Knelangen,
Achim Trampert,
Holger T. Grahn
Abstract:
We analyze the emission of single GaN nanowires with (In,Ga)N insertions using both micro-photoluminescence and cathodoluminescence spectroscopy. The emission spectra are dominated by a green luminescence band that is strongly blueshifted with increasing excitation density. In conjunction with finite-element simulations of the structure to obtain the piezoelectric polarization, these results demon…
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We analyze the emission of single GaN nanowires with (In,Ga)N insertions using both micro-photoluminescence and cathodoluminescence spectroscopy. The emission spectra are dominated by a green luminescence band that is strongly blueshifted with increasing excitation density. In conjunction with finite-element simulations of the structure to obtain the piezoelectric polarization, these results demonstrate that our (In,Ga)N/GaN nanowire heterostructures are subject to the quantum-confined Stark effect. Additional sharp peaks in the spectra, which do not shift with excitation density, are attributed to emission from localized states created by compositional fluctuations in the ternary (In,Ga)N alloy.
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Submitted 27 September, 2011;
originally announced September 2011.
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Analytical And Numerical Approximation of Effective Diffusivities in The Cytoplasm of Biological Cells
Authors:
Michael Hanke,
Marry-Chriz Cabauatan-Villanueva
Abstract:
The simulation of the metabolism in mammalian cells becomes a severe problem if spatial distributions must be taken into account. Especially the cytoplasm has a very complex geometric structure which cannot be handled by standard discretization techniques. In the present paper we propose a homogenization technique for computing effective diffusion constants. This is accomplished by using a two-s…
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The simulation of the metabolism in mammalian cells becomes a severe problem if spatial distributions must be taken into account. Especially the cytoplasm has a very complex geometric structure which cannot be handled by standard discretization techniques. In the present paper we propose a homogenization technique for computing effective diffusion constants. This is accomplished by using a two-step strategy. The first step consists of an analytic homogenization from the smallest to an intermediate scale. The homogenization error is estimated by comparing the analytic diffusion constant with a numerical estimate obtained by using real cell geometries. The second step consists of a random homogenization. Since no analytical solution is known to this homogenization problem, a numerical approximation algorithm is proposed. Although rather expensive this algorithm provides a reasonable estimate of the homogenized diffusion constant.
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Submitted 26 February, 2010;
originally announced February 2010.