arXiv subjects

Kim Lefmann

Publications and source records attributed to Kim Lefmann.

At least 19 recordsLinked to original sources

arXiv2026

Complex magnetic interactions in geometrically frustrated TbOF

We have identified TbOF as a unique frustrated and mixed-anion lattice, hosting unconventional magnetism. By means of magnetization, specific heat and neutron diffraction measurements down to 90 mK, as well as DFT calculations, we present a comprehensive study of the magnetic and structural properties of TbOF. We show that at 9.7 K, TbOF undergoes a structural phase transition accompanied by short-range magnetic correlations, in contrast to previously proposed long-range antiferromagnetic order. At lower temperatures, we observe two magnetic ordering transitions, consisting of incommensurate spin density waves and antiferromagnetic and ferromagnetic correlations. Furthermore, we observe metastable and hysteresis behavior below 2.0 K, highlighting the richness of complex magnetic interactions in TbOF. These results uniquely clarify the magnetic phase diagram of TbOF and highlight the intricate interplay between structure and magnetism in rare-earth oxyfluorides.

cond-mat.str-el↗

arXiv2026

Solvothermal vapor annealing and environmental control setup with adjustable magnetic field module for GISAXS studies

A compact, modular environmental control and solvothermal vapor annealing chamber designed for maintaining a controlled atmosphere with regard to solvent humidity and temperature is presented. The setup allows ex situ and in situ grazing incidence small-angle X-ray scattering (GISAXS) investigations of thin film self-assembly and reorganization. Its modular slotting system enables stable reconfiguration, including the integration of an adjustable magnetic field module. The temperature is maintained via a water-based heating and cooling loop supplemented by resistive elements, and the solvent vapor environment is regulated using a commercial controlled mixing and evaporation unit. The performance of the setup is validated through measurements of fill and quench times together with magnetic field mapping with Gauss meter measurements and finite element simulations. Further, the versatility of the setup is demonstrated with four research examples using the chamber for solvothermal vapor annealing of block copolymer thin films together with lab-based ex situ and in situ GISAXS measurements. The portable new design offers robust environmental control and flexibility for advanced thin film investigations both in the lab and at large scale facilities. The design can be adapted for grazing incidence small-angle neutron scattering, GISANS.

cond-mat.soft↗

arXiv2026

Direct detection of hydrogen reveals a new macroscopic crustal water reservoir on early Mars

The next great leap in Martian exploration will be the return of samples to Earth. To ensure the maximum scientific return from studying these samples, the development and utilisation of nondestructive analytical techniques are essential to enable early three-dimensional characterisation of their interiors. Neutron computed tomography is a powerful method in this context: it is highly sensitive to hydrogen and complements the more conventional X-ray computed tomography. Because the distribution and nature of hydrous phases are central to understanding the habitability, the climatic and geological evolution, and potential biosignatures of Mars, identifying hydrogenbearing phases in Martian crustal rocks is of particular importance. Using the only Martian crustal material available on Earth, the NWA 7034 meteorite and its pairs, we show that combined neutron and X-ray computed tomography enables non-destructive sample-wide mapping of hydrogen and reveals the distribution and petrographic contexts of hydrous phases. We identify hydrogen-rich iron oxyhydroxides within ancient igneous clasts, forming a macroscopic mineralogical water reservoir within the meteorite. These alteration assemblages closely resemble those observed in samples collected by the Perseverance rover in Jezero crater, where hydrated iron oxyhydroxides are also present. This similarity suggests that such phases may represent a widespread near-surface water reservoir on early Mars.

astro-ph.EP↗

arXiv2025

Characterization of the BIFROST spectrometer through virtual experiments

Using the Monte Carlo ray tracing package McStas, we illustrate the possibilities of creating virtual experiments of the neutron spectrometer BIFROST at the European Spallation Source, ESS. With this model, we are able to benchmark BIFROST with respect to expected intensity, $Q$- and energy-resolution. The simulations reproduce the expected resolution behavior and quantify effects that are difficult to capture analytically, including a wavelength-dependent edge enhancement arising from a combination of the long-pulsed source and the pulse-shaping chopper. Furthermore, we present an antiferromagnetic (AF) spin wave simulation, which we use to create realistic datasets at different instrument operation settings. Our virtual experiments focus on realistic dispersive dynamics and illustrate how the virtual experiment approach reveal resolution effects, not easily calculable via analytical models. This demonstrates the crucial role of numerical simulations in the planning of challenging experiments.

physics.ins-det↗

arXiv2025

Accurate simulations of magnetic excitations in the neutron simulation package McStas

A new component for the accurate simulation of neutron scattering from magnetic excitations has been developed for the neutron ray-tracing software McStas. The component SpinWave_BCO simulates inelastic neutron scattering from ferro-, antiferro-, and altermagnetic excitations in a body-centered orthorhombic crystal structure, where the dispersion relation and scattered neutron intensities are derived using linear spin wave theory. Data from a simulated Triple-Axis Spectrometer with an extremely high resolution have been verified by direct comparison with theory and by comparison to data simulated using the package SpinW. The component serves as a proof-of-concept for the implementation of a more general linear spin wave component in McStas.

physics.ins-det↗

arXiv2025

Simulating neutron diffraction from deformed mosaic crystals in McStas

Monochromator and analyzer systems that rely on bent single crystals are in use throughout the neutron scattering community. We here introduce a new component to the neutron simulation software package McStas, that simulates these bent single crystals. We then compare the performance of this component to like software in SIMRES, and Ncrystal. These simulations show excellent agreement across the different software programs. Finally we compare simulations of the new McStas component with analytical calculations of secondary extinction, based on the Darwin transfer equations. Here we also find excellent agreement, further validating this new component.

physics.ins-det↗

arXiv2025

Approximate resolution convolution function for fitting a dispersion gap measured on a triple-axis spectrometer

We present an analytic convoluted-gap function, eq. 11 in the manuscript, for fitting dispersion gaps measured on triple-axis spectrometers (TAS). At the gap, the instrumental resolution skews the signal, producing a high-energy tail that complicates fitting. Our function assumes an instrumental $Q$-resolution with two equal wide and one narrow direction (typical of focused TAS instruments), and a parabolic dispersion at the gap, which is exact for quadratic and accurate for linear dispersions if the resolution is moderate. We demonstrate, that our function outperforms previous methods of fitting a gap, by giving a better fit and more accurate gap determination, seen in figure 4. Here, the anti-ferromagnetically gapped material; MnF$_2$ is simulated in a double-focusing TAS instrument. We also tested our function on experimental data on MnF$_2$ from a TAS-like instrument, where we reproduce the gap size from previous accurate experimentally determined measurements. The function is simple to implement, converges reliably, and we recommend its use for future gap fitting on TAS data.

physics.ins-det↗

arXiv2025

Refined spin Hamiltonian on the Cairo pentagonal lattice of Bi2Fe4O9

The frustrated magnet Bi2Fe4O9 has been reported to exhibit complex spin dynamics coexisting with conventional spin wave excitations. The magnetic Fe3+ (S = 5/2) ions are arranged into a distorted two-dimensional Cairo pentagonal lattice with weak couplings between the layers, developing long-ranged non-collinear antiferromagnetic order below 245 K. In order to enable studies and modelling of the complex dynamics close to TN, we have reexamined the magnetic excitations across the complete energy scale (0 < E < 90 meV) at 10 K. We discover two distinct gaps, which can be explained by introducing, respectively, easy axis and easy plane anisotropy on the two unequivalent Fe-sites. We develop a refined spin Hamiltonian that accurately accounts for the dispersion of essentially all spin-wave branches across the full spectral range, except around 40 meV, where a splitting and dispersion are observed. We propose that this mode is derived from phonon hybridization. Polarisation analysis shows that the system has magnetic anisotropic fluctuations, consistent with our model. A continuum of scattering is observed above the spin wave branches and is found to principally be explained by an instrumental resolution effect. The full experimental mapping of the excitation spectrum and the refined spin Hamiltonian provides a foundation for future quantitative studies of spin waves coexisting with unconventional magnetic fluctuations in this frustrated magnet found at higher temperatures.

cond-mat.str-el↗

arXiv2025

Emergence of low-energy spin waves in superconducting electron-doped cuprates

In order to fully utilize the technological potential of unconventional superconductors, an enhanced understanding of the superconducting mechanism is necessary. In the best performing superconductors, the cuprates, superconductivity is intimately linked with magnetism, although the details of this coupling remain elusive. In search of clarity in the magnetism-superconductivity relationship, we focus on the electron-doped cuprate $\mathrm{Nd}_{1.85}\mathrm{Ce}_{0.15}\mathrm{CuO}_{4-\delta}$ (NCCO). NCCO has an antiferromagnetic ground state when synthesized, and only becomes superconducting after a reductive annealing process. This makes NCCO an ideal template to study how the magnetism differs in the superconducting and non-superconducting state, while keeping the material template as constant as possible. Using neutron spectroscopy, we reveal that the as-grown crystal exhibits a large spin pseudogap in the magnetic fluctuation spectrum. Upon annealing, defects that are introduced by the commonly employed synthesis method are removed and the spin pseudogap is significantly reduced. While the spin pseudogap in the annealed sample is likely an effect of superconductivity, we argue that the spin pseudogap in the as-grown sample is caused by the absence of long-wavelength spin waves. The defects in as-grown NCCO thus play the dual role of suppressing both superconductivity and low-energy spin waves, highlighting a potential connection between these two phenomena.

cond-mat.supr-con↗

arXiv2025

An inelastic neutron scattering study of the magnetic field dependence of the quantum dipolar garnet: Yb$_3$Ga$_5$O$_{12}$

The garnet compound Yb$_3$Ga$_5$O$_{12}$ is a fascinating material that is considered highly suitable for low-temperature refrigeration, via the magnetocaloric effect, in addition to enabling the exploration of quantum states with long-range dipolar interactions. It has previously been theorized that the magnetocaloric effect can be enhanced, in Yb$_3$Ga$_5$O$_{12}$ , via magnetic soft mode excitations which in the hyperkagome structure would be derived from an emergent magnetic structure formed from nanosized 10-spin loops. We study the magnetic field dependence of bands of magnetic soft mode excitations in the effective spin $S = 1/2$ hyperkagome compound Yb$_3$Ga$_5$O$_{12}$ using single crystal inelastic neutron scattering. We probe the magnetically short ranged ordered state, in which we determine magnetic nanoscale structures coexisting with a fluctuating state, and the magnetically saturated state. We determine that Yb$_3$Ga$_5$O$_{12}$ can be described as a quantum dipolar magnet with perturbative weak near-neighbor and inter-hyperkagome exchange interaction. The magnetic excitations, under the application of a magnetic field, reveal highly robust soft modes with distinctive signatures of the quantum nature of the Yb3+ spins. Our results enhance our understanding of soft modes in topological frustrated magnets that drive both the unusual physics of quantum dipolar systems and future refrigerant material design.

cond-mat.str-el↗

arXiv2024

Characterizing the diffuse continuum excitations in the classical spin liquid $h$-YMnO$_3$

We extend previous inelastic neutron scattering results on the geometrically frustrated antiferromagnet hexagonal-YMnO$_3$, which has been suggested to belong to the class of classical spin liquids. We extend the energy transfer coverage of the diffuse signal up to 6.9 meV within a wide temperature range around the ordering temperature, $T_\mathrm{N}$. The two distinct diffuse signals in the a-b plane, the signal localized at $\Gamma$' and the scattering intensity connecting $\Gamma$' points over the M', are shown to be only weakly energy dependent. In addition, an external magnetic field of up to 10.5 T applied along c is shown to have no effect on the diffuse signal. In the orthogonal scattering plane, the signals are shown to be dependent on l only through the magnetic form factor, showing that the correlations are purely two-dimensional, and supporting its origin to be the frustrated Mn$^{3+}$ triangles. This result is corroborated by atomistic spin dynamics simulations showing similar scattering vector and temperature behaviours. Lastly, data for the spin wave scattering in the (h, 0, l) plane allow for a discussion of the magnetic ground state where better agreement is found between the data and an ordered structure of the $\Gamma_1$ or $\Gamma_3$ symmetry, albeit crystal electric field arguments dismisses the $\Gamma_1$ as possibility.

cond-mat.str-el↗

arXiv2023

Monolithic atom interferometry

Atom and, more recently, molecule interferometers are used in fundamental research and industrial applications. Most atom interferometers rely on gratings made from laser beams, which can provide high precision but cannot reach very short wavelengths and require complex laser systems to function. Contrary to this, simple monolithic interferometers cut from single crystals offer (sub) nano-meter wavelengths with an extreme level of stability and robustness. Such devices have been conceived and demonstrated several decades ago for neutrons and electrons. Here, we propose a monolithic design for a thermal-beam molecule interferometer based on (quantum) reflection. We show, as an example, how a reflective, monolithic interferometer (Mach-Zehnder type) can be realised for a helium beam using Si(111)-H(1x1) surfaces, which have previously been demonstrated to act as very robust and stable diffractive mirrors for neutral helium atoms.

quant-ph↗

arXiv2023

Non-Conventional Critical Behavior and Q-dependent Electron-Phonon Coupling Induced Phonon Softening in the CDW Superconductor LaPt2Si2

This paper reports the first experimental observation of phonons and their softening on single crystalline LaPt$_2$Si$_2$ via inelastic neutron scattering. From the temperature dependence of the phonon frequency in close proximity to the charge-density wave (CDW) $q$-vector, we obtain a CDW transition temperature of T$_{CDW}$ = 230 K and a critical exponent $\beta$ = 0.28 $\pm$ 0.03. This value is suggestive of a non-conventional critical behavior for the CDW phase transition in LaPt$_2$Si$_2$, compatible with a scenario of CDW discommensuration (DC). The DC would be caused by the existence of two CDWs in this material, propagating separately in the non equivalent (Si1-Pt2-Si1) and (Pt1-Si2-Pt1) layers respectively, with transition temperatures T$_{CDW-1}$ = 230 K and T$_{CDW-2}$ = 110 K. A strong $q$-dependence of the electron-phonon coupling has been identified as the driving mechanism for the CDW transition at T$_{CDW-1}$ = 230 K while a CDW with 3-dimensional character, and Fermi surface quasi-nesting as a driving mechanism, is suggested for the transition at T$_{CDW-2}$ = 110 K. Our results clarify some aspects of the CDW transition in LaPt$_2$Si$_2$, which have been so far misinterpreted by both theoretical predictions and experimental observations, and give direct insight into its actual temperature dependence.

cond-mat.supr-con↗

arXiv2022

Structural Evolution and Onset of the Density Wave Transition in the CDW Superconductor LaPt$_2$Si$_2$ Clarified with Synchrotron XRD

The quasi-2D Pt-based rare earth intermetallic material LaPt$_2$Si$_2$ has attracted attention as it exhibits strong interplay between charge density wave (CDW) and and superconductivity (SC). However, the most of the results reported on this material come from theoretical calculations, preliminary bulk investigations and powder samples, which makes it difficult to uniquely determine the temperature evolution of its crystal structure and, consequently, of its CDW transition. Therefore, the published literature around LaPt$_2$Si$_2$ is often controversial. In this paper, we clarify the complex evolution of the crystal structure, and the temperature dependence of the development of density wave transitions, in good quality LaPt$_2$Si$_2$ single crystals, with high resolution synchrotron X-ray diffraction data. According to our findings, on cooling from room temperature LaPt$_2$Si$_2$ undergoes a series of subtle structural transitions which can be summarised as follows: second order commensurate tetragonal ($P4/nmm$)-to-incommensurate structure followed by a first order incommensurate-to-commensurate orthorhombic ($Pmmn$) transition and then a first order commensurate orthorhombic ($Pmmn$)-to-commensurate tetragonal ($P4/nmm$). The structural transitions are accompanied by both incommensurate and commensurate superstructural distortions of the lattice. The observed behavior is compatible with discommensuration of the CDW in this material.

cond-mat.str-el↗

arXiv2022

Gradual emergence of superconductivity in underdoped LSCO

We present triple-axis neutron scattering studies of low-energy magnetic fluctuations in strongly underdoped La$_{2-x}$Sr$_{x}$CuO$_{4}$ with $x=0.05$, $0.06$ and $0.07$, providing quantitative evidence for a direct competition between these fluctuations and superconductivity. At dopings $x=0.06$ and $x=0.07$, three-dimensional superconductivity is found, while only a very weak signature of two-dimensional superconductivity residing in the CuO$_2$ planes is detectable for $x=0.05$. We find a surprising suppression of the low-energy fluctuations by an external magnetic field at all three dopings. This implies that the response of two-dimensional superconductivity to a magnetic field is similar to that of a bulk superconductor. Our results provide direct evidence of a very gradual onset of superconductivity in cuprates.

cond-mat.supr-con↗

arXiv2022

Diffuse spin waves, zero modes and cluster excitations in the spin-3/2 kagom\'e antiferromagnet chromium jarosite, KCr$_3$(OD)$_6$(SO$_4$)$_2$

The dynamics of the S = 3=2 kagome antiferromagnet chromium jarosite, KCr$_3$(OD)$_6$(SO$_4$)$_2$ was studied using high-resolution neutron time-of-flight spectroscopy on a polycrystalline sample with a nearly stoichiometric magnetic lattice (2.8(2)% Cr vacancies). Neutron spectroscopy reveals diffuse spin wave excitations in the ordered phase with an incomplete gap and significant finite life-time broadening as well as a pronounced zero mode. Using linear spin wave theory, we estimate the exchange couplings, with the leading nearest neighbor value being $J_1$ = 0:884 meV. Above $T_N$ diffuse excitations from cooperative paramagnetism dominate. A model for two-dimensional magnetic cluster excitations is shown to capture the essential features of the data in the cooperative paramagnetic phase.

cond-mat.str-el↗

arXiv2022

Nanocriticality in the magnetic phase transition of CoO nanoparticles

The universal theory of critical phase transitions describes the critical behavior at second-order phase transitions in infinitely large systems. With the increased contemporary interest in nanoscale materials, we investigated CoO nanoparticles by means of neutron scattering and found how the theory of critical phenomena breaks down in the nanoscale regime. Using CoO as a model system, we have identified a size-dependent nanocritical temperature region close to the antiferromagnetic phase transition where the magnetic correlation length of the nanoparticles converges to a constant value, which is significantly smaller than that of the saturated state found at low temperatures. This is in clear contrast to the divergence around $T_{\rm N}$ observed for bulk systems. Our findings of nanocriticality in the magnetic phase transition is of great importance for the understanding of phase transitions at the nanoscale.

cond-mat.mtrl-sci↗

arXiv2022

Evolution of magnetic stripes under uniaxial stress in La$_{1.885}$Ba$_{0.115}$CuO$_4$ studied by neutron scattering

Here we present the effect of uniaxial stress on the magnetic stripes in the cuprate system La$_{2-x}$Ba$_{x}$CuO$_4$ with $x = 0.115$, previously found to have a stress-induced enhancement in the superconducting transition temperature. By means of neutron scattering, we show that the static stripes are suppressed by stress, pointing towards a trade-off between superconductivity and static magnetism, in direct agreement with previously reported $\mu$SR measurements. Additionally, we show that some of the reduced weight in the elastic channel appears to have moved to the inelastic channel. Moreover, a stress-induced momentum shift of the fluctuations towards the typical 1/8 value of commensurability is observed. These results impose a strong constraint on the theoretical interpretation of stress-enhanced superconductivity in cuprate systems.

cond-mat.supr-con↗