arXiv subjects

Jan Drahokoupil

Publications and source records attributed to Jan Drahokoupil.

15 recordsLinked to original sources

arXiv2026

Soft and chiral phonons in chiral phase of K3NiO2

Raman scattering measurements confirmed the theoretical prediction that the structural phase transition from the achiral tetragonal to the chiral tetragonal phase, which occurs near 400 K, is induced by a doubly degenerate soft phonon at the Z point of the Brillouin zone. In the low-temperature chiral phase, the soft mode activates in Raman spectra, splits into two components with A1 and B1 symmetries and harden with cooling according to Cochran law. Circularly polarized Raman scattering did not reveal the angular momentum of these singly degenerate phonons at the Gamma point, which is consistent with theory. We also calculated the phonon branches in the whole Brillouin zone for both crystalline phases and compared the results with the phonons observable in the Raman spectra. The calculations revealed that some phonons with nonzero k have angular momentum in the chiral phase. A pronounced circular motion of atoms can be observed, for example, in a Dirac-type topological phonon at the M-point of the Brillouin zone with a frequency of 168 cm-1.

cond-mat.mtrl-sci↗

arXiv2026

Rust-accelerated powder X-ray diffraction simulation for high-throughput and machine-learning-driven materials science

High-throughput powder X-ray diffraction (XRD) simulations are a key prerequisite for generating large datasets used in the development of machine-learning models for XRD-based materials analysis. However, the widely used pymatgen powder XRD calculator, implemented entirely in Python, can be computationally inefficient for large-scale workloads, limiting throughput. We present XRD-Rust, a Rust-accelerated implementation of the pymatgen powder XRD calculator that maintains compatibility with existing Python-based workflows. The method retains pymatgen for crystal structure handling while reimplementing the computationally intensive parts of the XRD calculation in Rust, with optional further acceleration via SIMD vectorization and multi-threaded execution across reflections using the Rayon library. Performance benchmarking on two large crystallographic datasets, the Materials Cloud Three-Dimensional Structure Database (MC3D, 33 142 structures) and the Crystallography Open Database (COD, 515 181 structures), demonstrates substantial speedups. For MC3D, XRD-Rust achieves a median serial SIMD speedup of 10.8x (median absolute deviation, MAD, 1.8x), increasing to 15.1x (MAD 3.8x) with 8-thread parallel execution, with a maximum runtime reduction from 40.5 s to 0.9 s. For COD, the median serial SIMD acceleration reaches 10.7x (MAD 4.2x), while 8-thread parallel execution yields 19.5x (MAD 10.0x), with a maximum reduction from 1437 min to 1 min. SIMD vectorization alone provides additional performance gains ranging from a few percent to several tens of percent, depending on the workload and execution mode. Overall, these benchmarks demonstrate that XRD-Rust significantly accelerates powder XRD simulations compared to the original pymatgen implementation, enabling efficient high-throughput dataset generation and improving performance in interactive diffraction analysis applications.

cond-mat.mtrl-sci↗

arXiv2026

Lattice Parameters and Bulk Modulus of SrTi$_{1-\mathit{x}}$Mn$_{\mathit{x}}$O$_{3}$ Perovskites: A Comparison of Exchange-Correlation Functionals with Experimental Validation

We assessed four exchange-correlation functionals (LDA CA-PZ, GGA parametrized by PBE, PBEsol, and WC) in predicting the lattice parameters of SrTi$_{1-\mathit{x}}$Mn$_{\mathit{x}}$O$_{3}$ perovskites, assuming cubic structures. Predictions were verified using X-ray diffraction (XRD) for Mn content of $\mathit{x}$ = 0.0, 0.1, 0.2, 0.3, 0.5, 1.0, confirming cubic symmetry and a linear decrease in lattice parameters with increasing Mn. PBEsol and WC demonstrated the highest precision (deviations < 0.20%). Additionally, bulk moduli were calculated using the same functionals and verified with the experimental bulk modulus of SrTiO$_{3}$ (183 $\pm$ 2 GPa, Pulse-Echo method). The predicted bulk moduli exhibited a slow, linear increase with increasing Mn. The best correspondence with the experimental bulk modulus was achieved by PBEsol and WC (deviations < 0.7%). These findings highlight the reliability of PBEsol and WC functionals for accurately modeling structural properties of SrTi$_{1-\mathit{x}}$Mn$_{\mathit{x}}$O$_{3}$ perovskites, having better precision than commonly employed LDA and PBE functionals.

cond-mat.mtrl-sci↗

arXiv2026

Interactive Analysis of Static, Dynamic, and Crystalline SDTrimSP Simulations: Application to Nitrogen Ion Implantation into Vanadium

SDTrimSP is a widely used Monte Carlo simulation code based on the Binary Collision Approximation (BCA) for modeling ion implantation and ion-solid interaction processes. While an established graphical user interface (GUI) exists for simulation setup and execution, efficient post-processing, comparison of multiple simulations, and preparation of specific input file parameters remain limited. In this work, we present a web-based interface (sdtrimsp.streamlit.app) that complements existing SDTrimSP tools by focusing on interactive visualization and analysis of depth distribution profiles. The platform enables direct upload and comparison of static and fluence-dependent dynamic profiles, supports unit conversion, and provides an integrated calculator for determining the adjustable atomic density parameter of implanted ions required in dynamic simulations. In addition, the interface offers automated conversion of standard crystallographic file formats into the SDTrimSP-specific crystal structure input format for simulations into crystalline targets. The capabilities of the interface are demonstrated for nitrogen ion implantation into vanadium, including amorphous static and dynamic simulations and static crystalline simulations for different surface orientations. The results illustrate fluence-dependent saturation effects as well as orientation-dependent ion channeling behavior. Overall, the presented web-based tool provides a convenient and flexible extension to existing SDTrimSP workflows.

cond-mat.mtrl-sci↗

arXiv2026

k-Means Clustering in Fingerprint-Based Configuration Selection for Fitting Interatomic Potentials

In this study, we present a method for selecting an arbitrary number of distinct configurations from a larger data set by applying k-means clustering to atomistic configuration fingerprints based on the CrystalNN model and radial distribution function (RDF). This approach improves the accuracy of fitting classical molecular dynamics interatomic potentials to density functional theory (DFT) data for both energies and forces while requiring fewer configurations than random selection. We demonstrate this improvement by fitting an embedded-atom method (EAM) potential for titanium, using various configurational sizes from an initial set of 1800 configurations. The k-means clustering consistently achieves better precision and lower standard deviations for a smaller number of configurations than random selection. The results also suggest that only about 30 configurations are sufficient to obtain an EAM model that describes well the full set of 1800 configurations in terms of energies and forces. Additionally, t-distributed stochastic neighbor embedding (t-SNE) method was used to reduce the configuration fingerprints into 2D space, and it revealed an overlap between two configuration subsets with and without Ti vacancy, indicating similar atomic environments. This similarity is captured by k-means clustering but not by random selection. Furthermore, when the overlapping configurations with vacancies were excluded from the k-means algorithm and used only as a test set, their energy and force predictions showed similar precision to those when they were included. This indicates that the overlapping configurations in the 2D t-SNE space indeed imply potential information redundancy among the atomistic configurations.

cond-mat.mtrl-sci↗

arXiv2026

Revealing interstitial energetics in Ti-23Nb-0.7Ta-2Zr gum metal base alloy via universal machine learning interatomic potentials

Understanding the behavior of light interstitial elements in multicomponent alloys remains challenging due to the complexity of local chemical environments and the high computational cost of first-principles calculations. Here we demonstrate that three universal machine-learning interatomic potentials (uMLIPs) - MACE-MATPES-PBE-0, Orb-v3, and SevenNet-0 can efficiently map the energetics of C, N, O, and H interstitials in a Ti-23Nb-0.7Ta-2Zr (at.%) gum metal base alloy while being several orders of magnitude faster than density functional theory (DFT). All uMLIPs predict broad energy distributions (~1-3 eV) across the four interstitial elements, reflecting their strong sensitivity to local lattice chemistry. Despite alloy disorder, MACE-MATPES-PBE-0 and Orb-v3 reproduce the expected site preferences of the bcc structure: C, N, and O relax into octahedral sites, whereas H stabilizes in tetrahedral positions. In contrast, SevenNet-0 predicts H to be most stable in octahedral coordination, indicating a limitation of this model. Correlation analysis reveals two dominant chemical trends: Ti-rich environments strongly stabilize interstitials, whereas close proximity to Nb is destabilizing. Zr and Ta show no statistically significant influence, likely due to their low concentrations. Benchmarking representative O interstitial configurations against DFT confirms that the uMLIPs reasonably reproduce the energetic ordering of chemically distinct environments. DFT validation confirms that tetrahedral configurations are energetically more favorable than octahedral sites for H interstitials, further illustrating the SevenNet-0 limitation. Overall, we demonstrated that uMLIPs enable computationally efficient, statistically broad characterization of defect energetics in Ti-23Nb-0.7Ta-2Zr gum metal base alloy and provide insight into how local chemical environments govern interstitial stability.

cond-mat.mtrl-sci↗

arXiv2026

SimplySQS: An Automated and Reproducible Workflow for Special Quasirandom Structure Generation with ATAT

The special quasirandom structure (SQS) method is widely used for modeling disordered materials under periodic boundary conditions, with the ATAT mcsqs module being one of the most established implementations. However, SQS generation with mcsqs typically relies on manual preparation of input files, ad hoc execution scripts, and post-processing steps, which introduces user-dependent errors and limits reproducibility. Here, we present SimplySQS (https://simplysqs.com), an automated and reproducible workflow for SQS generation that is delivered through an online, interactive interface. SimplySQS guides users through structure import, compositional and supercell definition, and cluster parameter selection, while automatically generating all required ATAT input files and a single all-in-one execution script that encapsulates the complete search process. By standardizing input preparation, execution, and output analysis, the framework minimizes errors associated with manual file handling and enables consistent reproducibility of SQS searches. The workflow is demonstrated on the Pb1-xSrxTiO3 (PSTO, including PbTiO3 (PTO) and SrTiO3 (STO)) perovskite system. SQSs spanning the entire concentration range were generated using a single automated bash script produced by SimplySQS, after which all resulting structures were subjected to geometry optimization using a universal machine-learning interatomic potential (MACE MATPES-r2SCAN-0). This approach reliably reproduced the experimentally observed cubic-to-tetragonal transition near x = 0.5, with lattice parameters deviating by less than 1 % in the cubic region (x > 0.5) and less than 4 % in the tetragonal region (x < 0.5). Overall, SimplySQS transforms SQS generation with ATAT into an intuitive, reproducible, and systematic framework for modeling disordered materials.

cond-mat.mtrl-sci↗

arXiv2026

Dielectric, magnetic and lattice dynamics properties of double perovskite (Ca0.5Mn1.5)MnWO6

Recent dielectric and magnetic studies of (Ca0.5Mn1.5)MnWO6 ceramics [A.A. Belik, Chem. Mater. 36, 7604 (2024)] have classified this material as a rare hybrid multiferroic, with both antiferromagnetic and (anti)ferroelectric ordering occurring at the same temperature of 22 K. The pronounced dielectric anomaly observed at this temperature indicated that the structural change is primarily induced by a phonon soft mode and not by a spin arrangement, as is usually the case in type II multiferroics. However, our comprehensive investigation involving new ceramic samples as well as the sample from the above-mentioned reference does not support this conclusion. Low-temperature polarization measurements revealed no evidence of either ferroelectric or antiferroelectric order in both sample series. The dielectric permittivity exhibits only a slight change at the antiferromagnetic transition, and phonon modes observed in IR and Raman spectra show no indication of a symmetry change at low temperatures. In the new samples the Neel temperature is shifted to TN = 18 K. XRD, SEM, EDS and WDS analyses confirmed the composition (Ca0.5Mn1.5)MnWO6 of both ceramics, but also indicated a small amount (percentage points) of MnO and CaO impurities in the sample from the previous publication and Mn3O4, CaWO4 secondary phases (<4%) in the new ceramics. The differences in dielectric and magnetic properties of the two samples can therefore be explained by their different chemical purity. The small dielectric anomaly of the new sample at the antiferromagnetic transition temperature is explained by a spin-phonon coupling. We conclude that (Ca0.5Mn1.5)MnWO6 is not a multiferroic, but a paraelectric antiferromagnet.

cond-mat.mtrl-sci↗

arXiv2024

The influence of nitrogen ion implantation on the microstructure and chemical composition of a thin layer on the biodegradable Zn-0.8Mg-0.2Sr substrate

In this research, the influence of the N+ ion implantation process on the microstructure of a biodegradable Zn-0.8Mg-0.2Sr alloy was investigated using various experimental techniques. Microscopic analysis revealed that a fluence of 17x10^17 ions/cm^2 resulted in the oversaturation of pure Zn and Mg2Zn11 surfaces, leading to the formation of nano/micro-porous layers up to 400 nm thick. The behavior of the Zn-0.8Mg-0.2Sr alloy was observed to be similar to that of the individual pure phases, albeit without the creation of pore structures. A limited formation of MgO and Mg3N2 was observed on the alloy surface, although the overall presence of Mg significantly increased from 0.8 to 15 wt.%. This increase was caused by the decomposition of the Mg2Zn11 phase during the process and subsequent diffusion of Mg toward the surface. The absence of Zn3N2 within the samples could be explained by the thermodynamic instability and low Zn-N affinity. Despite the absence of zinc nitride, GD-OES confirmed 10 at. % of nitrogen in the pure zinc, suggesting a possible accommodation of N atoms in the interstitial positions. This study points out to the complex nature of the process and highlights other promising directions for future research.

cond-mat.mtrl-sci↗

arXiv2024

Multiferroic quantum criticality in (Eu,Ba,Sr)TiO$_3$ solid solution

Based on the earlier published theory (\textit{Nature Mat}. \textbf{18}, 223--228 (2019)), a comprehensive experimental investigation of multiferroic quantum critical behavior of (Eu,Ba,Sr)TiO$_3$ polycrystalline and single crystal samples was performed. Presence of the displacive ferroelectric quantum criticality is revealed through non-classical ($T^2$) temperature scaling of inverse dielectric susceptibility up to 60\,K. With increasing hydrostatic pressure, this ferroelectric quantum criticality is gradually suppressed. Inverse magnetic susceptibility follows classical Curie-Weiss law down to 4 K, but quantum fluctuations belonging to an antiferromagnetic phase transition ($T_{\mathrm{N}} < 0.8$ K) change its scaling below 3 K to $T^{(1.7\pm 0.1)}$ and $T^{(2.1\pm 0.2)}$ for samples containing 29\,\% and 25\,\% of Eu$^{2+}$ ions, respectively. Experimental indications of the coexisting ferroelectric and antiferromagnetic, i.e. multiferroic, quantum fluctuations and qualitative explanation why they could be seen only in the immediate proximity of $T_{\mathrm{N}}$ is given.

cond-mat.mtrl-sci↗

arXiv2017

Unusual ferroelectric and magnetic phases in multiferroic 2H-BaMnO$_3$ ceramics

The structural phase transition in hexagonal BaMnO$_3$ occurring at $T_c$=130 K was studied in ceramic samples using electron and X-ray diffraction, second harmonic generation as well as by dielectric and lattice dynamic spectroscopies. The low-temperature phase (space group $P6_{3}cm$) is ferroelectric with a triplicated unit cell. The phase transition is driven by an optical soft mode from the Brillouin-zone boundary [$q = (\frac{1}{3},\frac{1}{3},0)$]; this mode activates in infrared and Raman spectra below $T_c$ and it hardens according to the Cochran law. Upon cooling below $T_c$, the permittivity exhibits an unusual linear increase with temperature; below 60 K, in turn, a frequency-dependent decrease is observed, which can be explained by slowing-down of ferroelectric domain wall motions. Based on our data we could not distinguish whether the high-temperature phase is paraelectric or polar (space groups $P6_{3}/mmc$ or $P6_{3}mc$, respectively). Both variants of the phase transition to the ferroelectric phase are discussed based on the Landau theory. Electron paramagnetic resonance and magnetic susceptibility measurements reveal an onset of one-dimensional antiferromagnetic ordering below $\approx220\,\rm K$ which develops fully near 140 K and, below $T_{n} \approx 59\,\rm K$, it transforms into a three-dimensional antiferromagnetic order.

cond-mat.mtrl-sci↗

arXiv2016

Electromagnon in the Z-type hexaferrite $({\rm Ba}_{x}{\rm Sr}_{1-x})_3\rm Co_2Fe_{24}O_{41}$

We studied experimentally the high-temperature magnetoelectric $({\rm Ba}_{x}{\rm Sr}_{1-x})_3\rm Co_2Fe_{24}O_{41}$ prepared as ceramics (x = 0, 0.2) and a single crystal (x = 0.5) using inelastic neutron scattering, THz time-domain, Raman and far-infrared spectroscopies. The spectra, measured with varying temperature and magnetic field, reveal rich information about the collective spin and lattice excitations. In the ceramics, we observed an infrared-active magnon which is absent in $E^ω\perp z$ polarized THz spectra of the crystal, and we assume that it is an electromagnon active in $E^ω \| z$ polarized spectra. On heating from 7 to 250 K, the frequency of this electromagnon drops from 36 to 25 cm$^{-1}$ and its damping gradually increases, so it becomes overdamped at room temperature. Applying external magnetic field has a similar effect on the damping and frequency of the electromagnon, and the mode is no more observable in the THz spectra above 2 T, as the transverse-conical magnetic structure transforms into a collinear one. Raman spectra reveal another spin excitation with a slightly different frequency and much higher damping. Upon applying magnetic field higher than 3 T, in the low-frequency part of the THz spectra, a narrow excitation appears whose frequency linearly increases with magnetic field. We interpret this feature as the ferromagnetic resonance.

cond-mat.mtrl-sci↗

arXiv2016

No clear evidence of ferroelectric order in tensile-strained anatase-TiO2 thin films grown on (110) NdGaO3 substrates

Very recently there was a report of the discovery using piezoelectric force microscopy (PFM) of a switchable ferroelectric polarization in 1.6 % tensile strained TiO2 thin film with anatase crystal structure (see N. Deepak et al. Adv. Funct. Mater. 2014, 24, 2844). The polarization disappeared only above 450 K, which was assigned as a Curie temperature, Tc. Here we have performed X-ray diffraction, second-harmonic generation (SHG) and infrared investigations of the same films. Phonon frequencies exhibit less than a 10 % shift down with the tensile strain and no anomaly near expected TC. SHG experiment did not reveal any signal characteristic for inversion symmetry breaking, as expected in ferroelectric phase, and the c-lattice parameter exhibits no anomaly on heating near expected TC. Based on these results, we can summarize that we were not able to confirm the previously discovered ferroelectricity in tensile-strained anatase-TiO2 thin films.

cond-mat.mtrl-sci↗

arXiv2014

Thermally induced changes of structure in Ni$_{50}$Mn$_{25+x}$Ga$_{25-x}$ magnetic shape memory single crystals with very low twinning stress

In search for the origins of the extraordinary low twinning stress of Ni-Mn-Ga magnetic shape memory alloys we studied the thermally induced changes of structure in Ni$_{50}$Mn$_{25+x}$Ga$_{25-x}$ ($x$=2.7--3.9) single crystal samples and compared them with twinning stress dependences. The alloys exhibited transformation to five-layered (10M) martensite structure between 297 to 328 K. All samples exhibited magnetic shape memory effect. Just below the transformation temperature the samples had very low twinning stress of about 0.1--0.3 MPa, which increased with decreasing temperature. The structural changes were monitored using X-ray diffraction in the temperature range 173--343 K. The 10M structure was approximated by monoclinic lattice with the unit cell derived from the cubic unit cell of the parent L2$_{1}$ phase. With decreasing temperature, the lattice parameters $a$ and $γ$ increased, $c$ decreased, while $b$ was nearly constant. For $x\leq3.5$, sudden sharp changes in $a$ and $b$ parameters additionally occurred, resulting in $a=b$ in some regions of the phase diagram, which might be related to the refinement of twin structure of 10M martensite on nanoscale. The temperature dependences of lattice parameter $γ$ (and $c$ or $c/a$) correlate well with the temperature dependences of twinning stress in agreement with the prediction by a microstructural model of twin boundary motion. On the contrary, there is no correlation between $(a-b)$ and twinning stress. This indicates no significant role of $a/b$ twins or laminate in twin boundary motion mechanism and low twinning stress.

cond-mat.mtrl-sci↗

arXiv2014

High piezoelectric coefficient of single domain Mn-doped NBT-6%BT single crystals

We report a study of properties of Mn-doped NBT-6%BT single crystals. We show that tetragonal single domain states can be stabilized by poling along a [001] direction. For carefully prepared crystals, the piezoelectric coefficient d33 can reach 570 pC/N. When poled along non-polar directions, the crystals exhibit ferroelectric domain structures consistent with tetragonal micron-sized domains, as revealed by optical observation and Raman spectroscopy. The multidomain crystals have lower d33 values, 225 and 130 pC/N for [011] and [111]-oriented crystals respectively. This trend is commented on from a domain-engineering perspective.

cond-mat.mtrl-sci↗