arXiv subjects

Jürgen Schnack

Publications and source records attributed to Jürgen Schnack.

At least 19 recordsLinked to original sources

arXiv2025

Revealing the innate sub-nanometer porous structure of carbon nanomembranes with molecular dynamics simulations and highly charged ion spectroscopy

Carbon nanomembranes (CNMs) are nanometer-thin disordered carbon materials that are suitable for a range of applications, from energy generation and storage, through to water filtration. The structure-property relationships of these nanomembranes are challenging to study using traditional experimental characterization techniques, primarily due to the radiation-sensitivity of the free-standing membrane. Highly charged ion spectroscopy is a novel characterization method that is able to infer structural details of the carbon nanomembrane without concern of induced damage affecting the measurements. Here we employ molecular dynamics simulations to produce candidate structural models of terphenylthiol-based CNMs with varying degrees of nanoscale porosity, and compare predicted ion charge exchange data and tensile moduli to experiment. The results suggest that the in-vacuum CNM composition likely comprises a significant fraction of under-coordinated carbon, with an open sub-nanometer porous structure. Such a carbon network would be reactive in atmosphere and would be presumably stabilized by hydrogen and oxygen groups under atmospheric conditions.

cond-mat.mtrl-sci↗

arXiv2025

Frustrated kagome-lattice bilayer quantum Heisenberg antiferromagnet

We consider the $S=1/2$ antiferromagnetic Heisenberg model on a frustrated kagome-lattice bilayer with strong nearest-neighbor interlayer coupling and examine its low-temperature magnetothermodynamics using a mapping onto a rhombi gas on the kagome lattice. Besides, we use finite-size numerics to illustrate the validity of the classical lattice-gas description. Among our findings there are i) the absence of an order-disorder phase transition and ii) the sensitivity of the specific heat at low temperatures to the shape of the system just below the saturation magnetic field even in the thermodynamic limit.

cond-mat.str-el↗

arXiv2024

Thermodynamics of the $S=1/2$ hyperkagome-lattice Heisenberg antiferromagnet

The $S=1/2$ hyperkagome-lattice Heisenberg antiferromagnet allows to study the interplay of geometrical frustration and quantum as well as thermal fluctuations in three dimensions. We use 16 terms of a high-temperature series expansion complemented by the entropy-method interpolation to examine the specific heat and the uniform susceptibility of this model. We obtain thermodynamic quantities for several possible scenarios determined by the behavior of the specific heat as $T\to 0$: A power-law decay with the exponent $α=1,2$ and also $3$ (gapless energy spectrum) or an exponential decay (gapped energy spectrum). All scenarios give rise to a low-temperature peak in $c(T)$ (almost a shoulder for $α=1$) at $T<0.05$, i.e., well below the main high-temperature peak. The functional form of the uniform susceptibility $χ(T)$ below about $T=0.5$ depends strongly not only on the chosen scenario but also on an input parameter $χ_0\equivχ(T=0)$. An estimate for the ground-state energy $e_0$ depends on the adopted specific scenario but is expected to lie between $-0.441$ and $-0.435$. In addition to the entropy-method interpolation we use the finite-temperature Lanczos method to calculate $c(T)$ and $χ(T)$ for finite lattices of $N=24$ and $36$ sites. A combined view on both methods leads us to favor the gapless scenario with $α=2$ (but $α=1$ cannot be excluded) and finite $χ_0$ around $0.1$.

cond-mat.str-el↗

arXiv2024

The magnetization process of classical Heisenberg magnets with non-coplanar cuboc ground states

We consider a classical Heisenberg model on the kagomé and the square kagomé lattice, where at zero magnetic field non-coplanar cuboctahedral ground states with twelve sublattices exist if suitable exchange couplings are introduced between the other neighbors. Such 'cuboc ground states' are remarkable because they allow for chiral ordering. For these models, we discuss the magnetization process in an applied magnetic field $H$ by both numerical and analytical methods. We find some universal properties that are present in all models. The magnetization curve $M(H)$ usually contains only non-linear components and there is at least one magnetic field driven phase transition. Details of the $M(H)$ curve such as the number and characteristics (continuous or discontinuous) of the phase transitions depend on the lattice and the details of the exchange between the further neighbors. Typical features of these magnetization processes can already be derived for a paradigmatic 12 spin model that we define in this work.

cond-mat.str-el↗

arXiv2023

Magnetism of the $s=1/2$ $J_1$-$J_2$ square-kagome lattice antiferromagnet

The spin-$1/2$ Heisenberg antiferromagnet on the square-kagome (SK) lattice has attracted growing attention as a model system of highly frustrated quantum magnetism. A further motivation for theoretical studies comes from the recent discovery of SK spin-liquid compounds. The SK antiferromagnet exhibits two non-equivalent nearest-neighbor bonds $J_1$ and $J_2$. One may expect that in SK compounds $J_1$ and $J_2$ are of different strength. We present a numerical study of finite systems by means of the finite-temperature Lanczos method. We discuss the temperature dependence of the specific heat $C(T)$, the entropy $S(T)$, and of the susceptibility $X(T)$ of the $J_1$-$J_2$ SK Heisenberg antiferromagnet varying $J_2/J_1$ in the range $0 \le J_2/J_1 \le 4$. We also discuss the zero-field ground state of the model. We find indications for a magnetically disordered singlet ground state for $0 \le J_2/J_1 \lesssim 1.65$. Beyond $J_2/J_1 \sim 1.65$ the singlet ground state gives way for a ferrimagnetic ground state. In the region $0.77 \lesssim J_2/J_1 \lesssim 1.65$ the low-temperature thermodynamics is dominated by a finite singlet-triplet gap filled with low-lying singlet excitations leading to an exponentially activated low-temperature behavior of $X(T)$. On the other hand, the low-lying singlets yield an extra maximum or a shoulder-like profile below the main maximum in the $C(T)$ curve. For $J_2/J_1 \lesssim 0.7$ the low-temperature thermodynamics is characterized by a large fraction of $N/3$ weakly coupled spins leading to a sizable amount of entropy at very low temperatures. In an applied magnetic field the magnetization process features plateaus and jumps in a wide range of $J_2/J_1$.

cond-mat.str-el↗

arXiv2023

Quantum spin spiral ground state of the ferrimagnetic sawtooth chain

The ferrimagnetic phase of the sawtooth chain with mixed ferromagnetic nearest-neighbour interactions $J$ and antiferromagnetic next-nearest-neighbour interactions $J'$ (within the isotropic Heisenberg model) was previously characterized as a phase with commensurate order. In this paper, we demonstrate that the system in fact exhibits an incommensurate quantum spin spiral. Even though the ground state is translationally invariant in terms of the local spin expectations $\avg{\vec{S}_i}$, the spiral can be detected via the connected spin-spin correlations $\avg{\vec{S}_i\cdot\vec{S}_j}-\avg{\vec{S}_i}\cdot\avg{\vec{S}_j}$ between the apical spins. It has a long wavelength that grows with $J'$ and that soon exceeds finite-system sizes typically employed in numerical simulations. A faithful treatment thus requires the use of state-of-the-art simulations for large, periodic systems. In this work, we are able to accurately treat up to $L=400$ sites (200 unit cells) with periodic boundary conditions using the density-matrix renormaliztion group (DMRG). Exploiting the SU(2) symmetry allows us to directly compute the lowest-energy state for a given total spin. Our results are corroborated by variational uniform matrix product state (VUMPS) calculations, which work directly in the thermodynamic limit at the cost of a lower accuracy.

cond-mat.str-el↗

arXiv2022

Toroidal magnetic molecules stripped to their basics

Molecular magnetic toroidal moments are molecule-based structures of quantum spins that are expected to boost magnetic storage technology and quantum computing. We study selected fictitious but typical examples of single-molecule toroidal magnet behavior, discuss the essence of the concept and clarify inappropriate or even wrong assignments of physical properties. We provide an outlook that discusses necessary ingredients to the concept of toroidicity.

cond-mat.str-el↗

arXiv2022

Thermodynamics of the spin-half square-kagome lattice antiferromagnet

Over the last decade, the interest in the spin-$1/2$ Heisenberg antiferromagnet (HAF) on the square-kagome (also called shuriken) lattice has been growing as a model system of quantum magnetism with a quantum paramagnetic ground state, flat-band physics near the saturation field, and quantum scars. Here, we present large-scale numerical investigations of the specific heat $C(T)$, the entropy $S(T)$ as well as the susceptibility $χ(T)$ by means of the finite-temperature Lanczos method for system sizes of $N=18,24,30,36,42,48$, and $N=54$. We find that the specific heat exhibits a low-temperature shoulder below the major maximum which can be attributed to low-lying singlet excitations filling the singlet-triplet gap, which is significantly larger than the singlet-singlet gap. This observation is further supported by the behavior of the entropy $S(T)$, where a change in the curvature is present just at about $T/J=0.2$, the same temperature where the shoulder in $C$ sets in. For the susceptibility the low-lying singlet excitations are irrelevant, and the singlet-triplet gap leads to an exponentially activated low-temperature behavior. The maximum in $χ(T)$ is found at a pretty low temperature $T_{\rm max}/J=0.146$ (for $N=42$) compared to $T_{\rm max}/J=0.935$ for the unfrustrated square-lattice HAF signaling the crucial role of frustration also for the susceptibility. We find a striking similarity of our square-kagome data with the corresponding ones for the kagome HAF down to very low $T$. The magnetization process featuring plateaus and jumps and the field dependence of the specific heat that exhibits characteristic peculiarities attributed to the existence of a flat one-magnon band are as well discussed.

cond-mat.str-el↗

arXiv2022

Electric field driven flat bands: Enhanced magnetoelectric and electrocaloric effects in frustrated quantum magnets

The $J_1$-$J_2$ quantum spin sawtooth chain is a paradigmatic one-dimensional frustrated quantum spin system exhibiting unconventional ground-state and finite-temperature properties. In particular, it exhibits a flat energy band of one-magnon excitations accompanied by an enhanced magnetocaloric effect for two singular ratios of the basal interactions $J_1$ and the zigzag interactions $J_2$. In our paper, we demonstrate that one can drive the spin system into a flat-band scenario by applying an appropriate electric field, thus overcoming the restriction of fine-tuned exchange couplings $J_1$ and $J_2$ and allowing one to tune more materials towards flat-band physics, that is to show a macroscopic magnetization jump when crossing the magnetic saturation field, a residual entropy at zero temperature as well as an enhanced magnetocaloric effect. While the magnetic field acts on the spin system via the ordinary Zeeman term, the coupling of an applied electric field with the spins is given by the sophisticated Katsura-Nagaosa-Balatsky (KNB) mechanism, where the electric field effectively acts as a Dzyaloshinskii-Moriya spin-spin interaction. The resulting novel features are corresponding reciprocal effects: We find a magnetization jump driven by the electric field as well as a jump of the electric polarization driven by the magnetic field, i.e.\ the system exhibits an extraordinarily strong magnetoelectric effect. Moreover, in analogy to the enhanced magnetocaloric effect the system shows an enhanced electrocaloric effect.

cond-mat.str-el↗

arXiv2021

Loop-gas description of the localized-magnon states on the kagome lattice with open boundary conditions

The high-field regime of the spin-s XXZ antiferromagnet on the kagome lattice gives rise to macroscopically degenerate ground states thanks to a completely flat lowest single-magnon band. The corresponding excitations can be localized on loops in real space and have been coined "localized magnons". Thus, the description of the many-body ground states amounts to characterizing the allowed classical loop configurations and eliminating the quantum mechanical linear relations between them. Here, we investigate this loop-gas description on finite kagome lattices with open boundary conditions and compare the results with exact diagonalization for the spin-1/2 XY model on the same lattice. We find that the loop gas provides an exact account of the degenerate ground-state manifold while a hard-hexagon description misses contributions from nested loop configurations. The densest packing of the loops corresponds to a magnon crystal that according to the zero-temperature magnetization curve is a stable ground state of the spin-1/2 XY model in a window of magnetic fields of about 4% of the saturation field just below this saturation field. We also present numerical results for the specific heat obtained by the related methods of thermal pure quantum (TPQ) states and the finite-temperature Lanczos method (FTLM). For a field in the stability range of the magnon crystal, one finds a low-temperature maximum of the specific heat that corresponds to a finite-temperature phase transition into the magnon crystal at low temperatures.

cond-mat.str-el↗

arXiv2021

Stochastic thermodynamics of a finite quantum system coupled to a heat bath

We consider a situation where an $N$-level system (NLS) is coupled to a heat bath without being necessarily thermalized. For this situation we derive general Jarzinski-type equations and conclude that heat and entropy is flowing from the hot bath to the cold NLS and, vice versa, from the hot NLS to the cold bath. The Clausius relation between increase of entropy and transfer of heat divided by a suitable temperature assumes the form of two inequalities which have already been considered in the literature. Our approach is illustrated by an analytical example.

quant-ph↗

arXiv2020

Environment-controlled Floquet-state paramagnetism

We study the response of ideal spin systems which are interacting with both a strong oscillating magnetic field, and a thermal environment, to a weak probing magnetic field. We demonstrate that even the sign of the resulting mean magnetization depends on the amplitude of the driving field, and that its absolute value can be significantly larger than the equilibrium magnetization in the absence of time-periodic forcing. Since the underlying Floquet-state occupation probabilities are determined by the precise form of the system-bath coupling, future measurements of such effects have the potential to establish a particularly innovative line of research, providing information on nonequilibrium thermodynamics, and giving access to quantities which usually remain hidden when probing equilibrium systems.

quant-ph↗

arXiv2020

Flat-band physics in the spin-1/2 sawtooth chain

We consider the strongly anisotropic spin-1/2 $XXZ$ model on the sawtooth-chain lattice with ferromagnetic longitudinal interaction $J^{zz}=ΔJ$ and aniferromagnetic transversal interaction $J^{xx}=J^{yy}=J>0$. At $Δ=-1/2$ the lowest one-magnon excitation band is dispersionless (flat) leading to a massively degenerate set of ground states. Interestingly, this model admits a three-coloring representation of the ground-state manifold [H.~J.~Changlani et at., Phys. Rev. Lett. {\bf 120}, 117202 (2018)]. We characterize this ground-state manifold and elaborate the low-temperature thermodynamics of the system. We illustrate the manifestation of the flat-band physics of the anisotropic model by comparison with two isotropic flat-band Heisenberg sawtooth chains. Our analytical consideration is complemented by exact diagonalization and finite-temperature Lanczos method calculations.

cond-mat.str-el↗

arXiv2020

Adapting Planck's route to investigate the thermodynamics of the spin-half pyrochlore Heisenberg antiferromagnet

The spin-half pyrochlore Heisenberg antiferromagnet (PHAF) is one of the most challenging problems in the field of highly frustrated quantum magnetism. Stimulated by the seminal paper of M.~Planck [M.~Planck, Verhandl. Dtsch. phys. Ges. {\bf 2}, 202-204 (1900)] we calculate thermodynamic properties of this model by interpolating between the low- and high-temperature behavior. For that we follow ideas developed in detail by B.~Bernu and G.~Misguich and use for the interpolation the entropy exploiting sum rules [the ``entropy method'' (EM)]. We complement the EM results for the specific heat, the entropy, and the susceptibility by corresponding results obtained by the finite-temperature Lanczos method (FTLM) for a finite lattice of $N=32$ sites as well as by the high-temperature expansion (HTE) data. We find that due to pronounced finite-size effects the FTLM data for $N=32$ are not representative for the infinite system below $T \approx 0.7$. A similar restriction to $T \gtrsim 0.7$ holds for the HTE designed for the infinite PHAF. By contrast, the EM provides reliable data for the whole temperature region for the infinite PHAF. We find evidence for a gapless spectrum leading to a power-law behavior of the specific heat at low $T$ and for a single maximum in $c(T)$ at $T\approx 0.25$. For the susceptibility $χ(T)$ we find indications of a monotonous increase of $χ$ upon decreasing of $T$ reaching $χ_0 \approx 0.1$ at $T=0$. Moreover, the EM allows to estimate the ground-state energy to $e_0\approx -0.52$.

cond-mat.str-el↗

arXiv2019

Periodic thermodynamics of the Rabi model with circular polarization for arbitrary spin quantum numbers

We consider a spin $s$ subjected to both a static and an orthogonally applied oscillating, circularly polarized magnetic field while being coupled to a heat bath, and analytically determine the quasi\-stationary distribution of its Floquet-state occupation probabilities for arbitrarily strong driving. This distribution is shown to be Boltzmannian with a quasitemperature which is different from the temperature of the bath, and independent of the spin quantum number. We discover a remarkable formal analogy between the quasithermal magnetism of the nonequilibrium steady state of a driven ideal paramagnetic material, and the usual thermal paramagnetism. Nonetheless, the response of such a material to the combined fields is predicted to show several unexpected features, even allowing one to turn a paramagnet into a diamagnet under strong driving. Thus, we argue that experimental measurements of this response may provide key paradigms for the emerging field of periodic thermodynamics.

quant-ph↗

arXiv2019

Local entanglement and String Order Parameter in dimerized models

In this letter, we propose an application of String Order Parameter (SOP), commonly used in quantum spin systems, to identify symmetry-protected topological phase (SPT) in fermionic systems in the example of the dimerized fermionic chain. As a generalized form of dimerized model, we consider a one-dimensional spin-1/2 XX model with alternating spin couplings. We employ Jordan-Wigner fermionization to map this model to the spinless Su-Schrieffer-Heeger fermionic model (SSH) with generalized hopping signs. We demonstrate a phase transition between a trivial insulating phase and the Haldane phase by the exact analytical evaluation of reconstructed SOPs which are represented as determinants of Toeplitz matrices with the given generating functions. To get more insight into the topological quantum phase transition (tQPT) and microscopic correlations, we study the pairwise concurrence as a local entanglement measure of the model. We show that the first derivative of the concurrence has a non-analytic behaviour in the vicinity of the tQPT, like in the second order trivial QPTs.

cond-mat.str-el↗

arXiv2018

Floquet theory of the analytical solution of a periodically driven two-level system

We investigate the analytical solution of a two-level system subject to a monochromatical, linearly polarized external field that was published a couple of years ago. In particular, we derive an explicit expression for the quasienergy. Moreover, we calculate the time evolution of a typical two-level system over a full period by evaluating series solutions of the confluent Heun equation. This is possible without invoking the connection problem of this equation since the complete time evolution of the system under consideration can be reduced to that of the first quarter-period.

quant-ph↗

arXiv2011

Determination of exchange energies in the sawtooth spin ring {Mo75V20} by ESR

The magnetism of the polyoxometalate cluster {Mo75V20}, containing a sawtooth ring of 10 corner-sharing triangles located on the equator of the barrel-shaped molecule, has remained debatable since it is masked by contributions from impurities as well as temperature-independent paramagnetism. In this article we demonstrate the usefulness of ESR measurements since the temperature dependence of the ESR intensity can discriminate between impurity and molecular contributions. We determine the exchange parameters and therefore also the low-lying spectrum of {Mo75V20}, especially the low-lying singlet states which so far have been probed solely by specific heat measurements.

cond-mat.str-el↗