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Physics Condensed Matter Materials Science

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Monday 16 February

Materials Science

Low-Temperature Sputtering and Polarity Determination of Vertically Aligned ZnO Nanocolumns

A. Hamzi, L. Ouardas, M. Saleh et al. (+10 more)

We report the low temperature growth of vertically aligned ZnO nanocolumns on Si substrates by using reactive radio frequency magnetron sputtering.High sputtering pressure combined with low substrate temperatures induce a pronounced self shadowing effect,leading to the formation of isolated nanocolumns. In contrast, lower sputtering pressure promotes void filling in deposited films, favouring the growth of dense, low roughness columnar films. Modification of native SiOx on Si surfaces via substrate preheating prior to deposition, alters the initial nucleation stage, thereby determining dominant polarity and morphology of ZnO nanostructures. O polar columnar films and nanocolumns exhibit higher effective piezoelectric coefficient, corresponding to their higher differential resistance and reduced dielectric loss, suggesting suppressed carrier induced screening of piezoelectric charges. This low thermal budget, scalable sputtering approach provides an alternative route for integrating ZnO nanostructures onto thermal constrained substrates, including those used in flexible and wearable electronics.
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All authors A. Hamzi, L. Ouardas, M. Saleh, P. Leuasoongnoen, T. Sonklin, P. David, S. le Denmat, O. Leynaud, E. Mossang, B. Fernandez, S. Pojprapai, D. Mornex, R. Songmuang

Materials Science

Identifying open-orbit topological surface states in dual topological semimetal TaSb$_2$

Susmita Changdar, Heike Schlörb, Oleksandr Suvorov et al. (+8 more)

TaSb$_2$, a member of the transition metal dipnictide family of materials, hosts the very rare dual topological phase - weak topological insulating state and topological crystalline insulating state along different crystallographic orientations. So far, studies on the electronic structure of transition metal dipnictides have focused on their overall electronic structure and the bulk open-orbit Fermi surfaces. Using angle-resolved photoemission spectroscopy, density functional theory calculations, and transport measurements, we distinguish the intertwined bulk and surface states on the weakly topological $(20\bar{1})$ plane of TaSb$_2$. We identify multiple electron- and hole-like bulk bands, yielding a near-perfect carrier compensation. Crucially, we observe open-orbit FSs parallel to $\bar{L}$-$\bar{Y}$ direction that are entirely of surface origin. Circular-dichroism ARPES reveals $k \rightarrow -k$ spectral reversal, indicating spin-momentum locking and the topological nature of these surface states. Consistent with this, magnetotransport measurements display weak antilocalization, establishing TaSb$_2$ as a platform for spin-polarized topological transport on a weakly topological surface.
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All authors Susmita Changdar, Heike Schlörb, Oleksandr Suvorov, Dimitry Efremov, Alexander Yaresko, Rui Lou, Alexander Fedorov, Bernd Büchner, Andy Thomas, Sergey Borisenko, Setti Thirupathaiah

Materials Science

Fast and accurate quasi-atom method for simultaneous atomistic and continuum simulation of solids

Artem Chuprov, Egor E. Nuzhin, Alexey A. Tsukanov et al. (+1 more)

We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of different size, comprising composite medium. The parameters of interaction potential between the quasi-atoms are optimized to match elastic properties of the composite medium to those of the atomic one. The optimization method coincides conceptually with the online Machine Learning (ML) methods, making it computationally very efficient. Such an approach allows a straightforward application of standard software packages for molecular dynamics (MD), supplemented by the ML-based optimizer. The new method is applied to model systems with a simple, pairwise Lennard-Jones potential, as well with multi-body Tersoff potential, describing covalent bonds. Using LAMMPS software we simulate collision of particles of different size. Comparing simulation results, obtained by the novel method, with full-atomic simulations, we demonstrate its accuracy, validity and overwhelming superiority in computational speed. Furthermore, we compare our method with other hybrid methods, specifically, with the closest one – AtC (Atomic to Continuum) method. We demonstrate a significant superiority of our approach in computational speed and implementation convenience. Finally, we discuss a possible extension of the method for modeling other phenomena.
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All authors Artem Chuprov, Egor E. Nuzhin, Alexey A. Tsukanov, Nikolay V. Brilliantov

Materials Science

Unraveling the electronic structure of silicon vacancy centers in 4H-SiC

Ali Tayefeh Younesi, Minh Tuan Luu, Christopher Linderälv et al. (+7 more)

Point defects in silicon carbide (SiC), particularly the negatively-charged silicon vacancy ($\mathrm{V_{Si}^{-}}$) in 4H-SiC, are leading candidates for scalable quantum technologies due to their favorable spin-optical properties and compatibility with industrial semiconductor fabrication processes. Comprehensive knowledge of a defect's electronic structure is essential for interpreting spin-optical dynamics and for the reliable design and optimization of defect-based quantum devices. Despite extensive study, our knowledge of the electronic structure of $\mathrm{V_{Si}^{-}}$\ is limited since key excited-state manifolds have remained inaccessible to conventional steady-state spectroscopy. In this study, transient absorption spectroscopy is utilized to probe non-equilibrium electronic transitions of $\mathrm{V_{Si}^{-}}$\ and to uncover previously unobserved excited states. The first direct observation of the elusive V2' quartet transition is presented, with its broad spectral signature attributed to nonadiabatic vibronic coupling. Within the spin-doublet manifold, which is central to optically detected magnetic resonance (ODMR) but has remained unresolved spectroscopically, multiple optical transitions are identified. The complete electronic level structure in the relevant energy range is elucidated by combining polarization-resolved spectroscopy, group-theoretical analysis, quantum embedding calculations and first-principles optical lineshape modeling. Collectively, these results provide a microscopic understanding of the $\mathrm{V_{Si}^{-}}$\ electronic structure. Our approach also establishes a general framework for resolving and understanding complex excited-state manifolds in wide-bandgap color centers.
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All authors Ali Tayefeh Younesi, Minh Tuan Luu, Christopher Linderälv, Vytautas Žalandauskas, Marianne Etzelmüller Bathen, Nguyen Tien Son, Takeshi Ohshima, Gergő Thiering, Lukas Razinkovas, Ronald Ulbricht

Materials Science · Cross-listed from cond-mat.supr-con

Radio-Frequency Gasket for Studies of Superconductivity in Diamond Anvil Cells

Dmitrii V. Semenok, Di Zhou and Viktor V. Struzhkin

This work presents the development and testing of a novel radio-frequency (RF) gasket with a Lenz lens surface geometry for contactless measurements in diamond anvil cells (DACs). Conventional RF approaches, which fabricate the Lenz lens onto the diamond anvil itself, preclude the placement of electrical circuits. Our method overcomes this limitation by transferring the RF sensor to a composite Ta-based gasket. The sensor consists of single-turn microcoils that are formed by magnetron sputtering a gold film onto an insulating Ta$_2$O$_5$ layer. The Lenz lens topology is then patterned using focused ion beam etching. We validated this technique using polycrystalline Cu1234 and Bi2212 high-$\textit{T$_c$}$ superconductors at ambient and high pressures. The measurements consistently identified the superconducting transition temperature across carrier frequencies from 111 kHz to 200 MHz. This new gasket technique establishes a reliable and sensitive tool for contactless studies of superconductivity under high pressure.
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Materials Science

Uniaxial strain tuned magnetism of the altermagnet candidate h-FeS

Weiliang Yao, Feng Ye, Zachary J. Morgan et al. (+9 more)

Altermagnets are collinear magnetic materials with 'alter'nating local crystalline environments, characterized by joint spin and crystalline symmetries that enable ferromagnetic-like transport properties but with vanishing net magnetization. Hexagonal FeS (h-FeS) is a recently identified altermagnet candidate that shows a spontaneous anomalous Hall effect (AHE) accompanied by a tiny net magnetization. Here, we show that both the spontaneous AHE and magnetization can be effectively suppressed by an in-plane compressive strain. Since neutron diffraction measurements show that the applied uniaxial strain only modifies the in-plane domain population but does not affect the in-plane magnetic structure, the major effect of the applied strain is to tune the small $c$-axis ferromagnetic moment. Our results demonstrate a strong correlation between the tiny net magnetization and the spontaneous AHE in h-FeS, and show that uniaxial strain provides an effective knob to tune both properties in this altermagnet candidate for spintronic applications.
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All authors Weiliang Yao, Feng Ye, Zachary J. Morgan, Douglas L. Abernathy, Ruixian Liu, Sijie Xu, Yuxiang Gao, Kevin Allen, Yuan Fang, Emilia Morosan, Qimiao Si, Pengcheng Dai

Materials Science

Free-electron decoherence: Theory and applications

Cruz I. Velasco, Valerio Di Giulio and F. Javier García de Abajo

Electron microscopy relies on the spatial coherence of electron beams to generate atomic-scale images using interference and diffraction, which can be degraded by inelastic scattering processes that induce decoherence. Here, we present a theoretical study of decoherence arising from the electromagnetic interaction of free electrons with bulk materials and planar surfaces. We show that bulk plasmons dominate decoherence in Al and Au, while electronic excitations above the band gap, supplemented by weaker coupling to phononic and guided modes, are the primary channels in ionic insulators such as LiF. A thermal population of electromagnetic modes leads to a divergence in the energy-loss probability at low frequencies, which in turn produces a pronounced temperature dependence. We show that this effect can be exploited for nanoscale thermometry, predicting that optimized energy-filtered holography enables $\sim0.1\%$ changes in fringe visibility for physically viable temperature variations in metals. Through these results, we establish a unified theoretical framework to describe free-electron decoherence in the bulk and surfaces of arbitrary materials.
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Materials Science

Data-Efficient Machine learning for Predicting Dopant Formation Energies in TiO$_2$ Monolayer

Kati Asikainen, Matti Alatalo, Marko Huttula et al. (+1 more)

Machine learning models are increasingly applied in materials science, yet their predictive power is often constrained by data scarcity. Here, we show that accurate predictions can be achieved, even with a limited number of training examples, provided the dataset is compact and and grounded in physically relevant quantities. By combining density functional theory calculations with a machine-learning framework, we construct accurate descriptor-based models to predict the formation energies of doped lepidocrocite TiO$_2$ monolayers. The predictive accuracy of machine-learning models was first evaluated for single-dopant Pt configurations, demonstrating that the selected structural and chemical descriptors reliably capture the key factors governing dopant stability. Chemical transferability is then examined by extending the dataset to include Ag-doped configurations. Predictive accuracy improved systematically as additional Ag-doped data points were included in the training, while the performance of Pt remains robust. These results highlight the potential of small and well-curated datasets combined with physically informed descriptors to enable not only accurate but also chemically transferable machine-learning-driven screening in doped TiO$_2$ monolayer.
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All authors Kati Asikainen, Matti Alatalo, Marko Huttula, Assa Aravindh Sasikala Devi

Materials Science · Cross-listed from cond-mat.mes-hall

A scalable non-superconducting tunnel junction technology

Juho Luomahaara, Kristupas Razas, Omid Sharifi Sedeh et al. (+15 more)

Tunnel junctions are one of the key elements of chip-scale microsystems serving various technologies from classical microelectronics to quantum information. Aluminium and its oxide (AlOx) have dominated cryogenic tunnel junction technology for decades due to the high quality of AlOx barriers and Al superconducting properties below 1.2 K. However, many applications require non-superconducting junctions, either standalone or in combination with superconducting technology, motivating efforts to suppress Al superconductivity through magnetic fields, doping, or proximity effects – approaches that so far suffered from integration compatibility and scalability issues. Here, we present a CMOS-compatible normal-metal tunnel junction technology based on TiW alloy and AlOx barriers. We demonstrate wafer-scale fabrication of TiW/Al-AlOx/TiW junctions and validate their performance in Coulomb blockade thermometers operating down to 20 mK, confirming robust normal-state behavior. This TiW-based architecture offers a scalable solution for non-superconducting tunnel junctions across a broad temperature range, enabling integration into advanced cryogenic, quantum and nanoelectronic chip-level systems.
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All authors Juho Luomahaara, Kristupas Razas, Omid Sharifi Sedeh, Renan P. Loreto, Janne S. Lehtinen, Mingchi Xu, Armel A. Cotten, Aldo Tarascio, Peter Müller, Nikolai Yurttagül, Lassi Lehtisyrjä, Leif Grönberg, Christian P. Scheller, Jonathan R. Prance, Michael D. Thompson, Richard P. Haley, Mika Prunnila, Dominik M. Zumbühl

Materials Science · Cross-listed from quant-ph

On the challenge of simulating dipolar contributions to spin relaxation with generalized cluster correlation expansion methods

Conor Ryan and Alessandro Lunghi

The study of spin decoherence is often performed by assuming that spin-phonon interactions lead to relaxation at high temperatures, and spin-spin dipolar interactions instead contribute to pure dephasing at low temperatures. This has resulted in the neglect of spin relaxation due to spin-spin dipolar interactions and its influence on decoherence at low temperatures. For a complete understanding of low temperature spin dynamics, it is then imperative to focus also on the latter mechanism. One such method which has shown great promise in the efficient calculation of central spin dynamics due to spin-spin dipolar interactions with a surrounding spin bath is the Cluster-Correlation Expansion (CCE). An extension of this method through the explicit inclusion of the central spin degrees of freedom, known as the generalized Cluster-Correlation Expansion (gCCE) is capable of simulating the transfer of energy from the central spin into the bath, and thus could have the potential to investigate spin relaxation in this setting. In this work, we show that gCCE, in its standard form, is insufficient for providing even a qualitatively accurate description of spin-spin relaxation. A full mathematical deconstruction of the underlying theory of gCCE clearly points to the origin of such a breakdown and provides a starting point for its potential future resolution.
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Materials Science

Why is the $d$-Wave spin splitting in CuF$_2$ bulk-like?

Muskan, Subhadeep Bandyopadhyay and Sayantika Bhowal

With the advent of nonrelativistic spin splitting in collinear compensated antiferromagnets, several candidate materials have also been proposed, among which the family of transition-metal difluorides stands out as a prominent example. Within this family, most members exhibit planar $d$-wave spin splitting, whereas CuF$_2$ shows bulk $d$-wave splitting with an explicit $k_z$ dependence. In this work, we show that this transition from planar to bulk $d$-wave splitting in CuF$_2$ is primarily driven by the antipolar displacements of the F ions, which are absent in the tetragonal rutile structure of the other family members. Our calculations reveal that these additional structural distortions introduce an extra plane of anisotropic magnetization density, giving rise to an additional totally symmetric component of the magnetic octupole tensor. The $k$-space representation of this octupole component, consequently, dictates an additional direction of spin splitting, thereby transforming the $d$-wave spin splitting pattern from planar to bulk-like. We further analyze the effect of spin-orbit coupling on the magnetic octupoles and the resulting spin splitting in the band structure. Our work highlights the possibility of controlling the pattern of nonrelativistic spin splitting through structural modifications, for example, via the application of external pressure.
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Materials Science

DFT and MLIP study of solute segregation to coherent and semi-coherent {\alpha}-Fe/Fe$_3$C interfaces

Amin Reiners-Sakic, Ronald Schnitzer and David Holec

Solute segregation to interfaces significantly impacts material behavior. A large majority of theoretical works focus on grain boundaries and coherent interfaces. Studies on semi-coherent interfaces are usually prohibited by the structural complexity, yielding models beyond the practical capability of density functional theory (DFT), or chemical complexity, restricted by the availability of (classical) interatomic potentials. This work investigates solute segregation to the coherent and semi-coherent $\alpha$-Fe/Fe$_3$C interface in pearlite and its effect on mechanical properties using novel universal machine learning interatomic potentials (uMLIPs). DFT calculated solution enthalpies, segregation energetics, and changes in cohesion at the coherent interface are used to benchmark several state-of-the-art uMLIPs. We find that the GRACE-2L-OAM and GRACE-2L-OMAT models most accurately reproduce the quantum-mechanical predictions. While Cu has the strongest segregation energy of $\approx$ -0.3 eV to the coherent interface among the investigated tramp and trace elements, all of them, As, Cr, Cu, Mo, Ni, P, Sb, and Sn, exhibit significantly more negative segregation values reaching below $\approx$ -1.5 eV in the presence of the misfit dislocation at the semi-coherent interface. The deepest traps are identified in the vicinity of the dislocation core, although the spatial distribution of segregation energies differs markedly among the solute species. The cohesion of the coherent interface is strongly reduced by Sb, Sn, P, and As, and only mildly by Cu, whereas Ni shows a negligible effect, and Cr and Mo slightly enhance cohesion. In contrast, all investigated solutes (except for P) tend to embrittle the semi-coherent interface, with Sn and, especially, Sb having the strongest impact in tensile tests performed in the out-of-plane direction. Abstract shortened for ArXiv.
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Materials Science

Compositional Metrology of Atom Probe Applied to non-Metallic Materials

Enrico Di Russo, François Vurpillot and Lorenzo Rigutti

Laser-assisted Atom Probe Tomography (LA-APT) has demonstrated a unique potential for the study of the 3D distribution of atomic species in semiconductor materials and devices, and in a growing list of inorganic non-metallic solids. A crucial and often underestimated issue with APT is its accuracy in compositional measurements of non-metallic systems. This work introduces the principles of APT as an experimental technique, recalling the aspects potentially leading to compositional biases and underlining in particular the role of the surface electric field in governing the different physical-chemical phenomena that enable the measurement. It reviews the possible mechanisms of specific losses, as well as the methods for assessing a compositional bias and proposing possible correction methods. Finally, it establishes a state of the art on compositional biases in APT of non-metallic materials, on the basis of which it will be possible to conclude on specific recommendations for best practices, and the perspective of application of APT to new materials.
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Materials Science · Cross-listed from physics.chem-ph

Potential Energy Curves of Hydrogenic Halides HX(F,Cl,Br) and i-DMFT Method

H Olivares Pilon and A V Turbiner

A comparison of the ab initio calculations using the i-DMFT Method by Di Liu et al. (2025) with benchmark potential curves for three HX(F,Cl,Br) halides shows their inaccuracy in the domain around equilibrium - they do not reproduce quantitatively the results of the Born-Oppenheimer approximation - and also they predict a qualitatively wrong behavior in the Van der Waals region of large distances, thus, contradict the multipole expansion.
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Materials Science

Zr-based bulk metallic glass clamp cell for high-pressure inelastic neutron scattering

S. Hayashida, T. Wada, M. Ishikado et al. (+12 more)

We report the fabrication and characterization of a Zr-based bulk metallic glass (Zr-BMG) clamp cell designed for high-pressure inelastic neutron scattering (INS) measurements. The INS spectra of the empty cell exhibit broad and featureless backgrounds, reflecting the amorphous structure of the Zr-BMG. Test measurements using a reference sample, CsFeCl$_{3}$, confirm that the neutron transmission of the Zr-BMG cell is significantly higher than that of a conventional monobloc CuBe clamp cell. These results demonstrate that the Zr-BMG clamp cell provides both enhanced neutron transparency and a clean background profile, thereby advancing high-pressure INS studies.
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All authors S. Hayashida, T. Wada, M. Ishikado, K. Munakata, K. Iida, K. Kamazawa, R. Kajimoto, Y. Inamura, M. Nakamura, K. Iwasa, K. Ohoyama, H. Kato, H. Kira, M. Matsuura, Y. Uwatoko

Materials Science

RF field characterization and rectification effects in spin pumping and spin-torque FMR for spin-orbitronics

Melissa Yactayo, Michel Hehn, J.-C. Rojas-Sánchez et al. (+1 more)

Quantifying spin-orbital-to-charge conversion efficiency is crucial for spin-orbitronics. Two widely used methods for determining these efficiencies are based on ferromagnetic resonance (FMR), spin pumping FMR for the inverse effect, and spin-torque FMR for the direct effect. A key parameter to achieve accurate quantification, especially for spin-pumping FMR, is the RF field strength, $h_{\mathrm{RF}}$. We present a comprehensive theoretical model and experimental protocol that allow a correct quantification of $h_{\mathrm{RF}}$. It was validated by extensive experimental results and it was rigorously tested across various antennas geometries and ferromagnetic systems. We demonstrate that odd-symmetric Lorentzian voltages-which perfectly mimic spin-pumping or spin-torque FMR signals-can arise purely from rectification effects (due to anisotropic magnetoresistance) when $h_{\mathrm{RF}}$ orientation is parallel to the ferromagnetic surface. Through a systematic study of various 10-nm-thick ferromagnetic layers, such as Ni, NiFe, Fe, and CoFeB, we find that while Fe and CoFeB exhibit minimal rectification, Ni and NiFe generate strong rectified signals that must be corrected. We further demonstrate that these rectification effects become negligible for ferromagnetic thicknesses $\leq$ 6 nm, as validated in NiFe/Pt bilayers, providing an important guideline for the design of future heterostructures.
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All authors Melissa Yactayo, Michel Hehn, J.-C. Rojas-Sánchez, Sébastien Petit-Watelot

Materials Science

Convergent-Beam X-ray Crystallography

Chufeng Li, Margarita Zakharova, Mauro Prasciolu et al. (+19 more)

Molecular and polymeric crystals show a wide range of functional properties that arise from the interplay between the atomic-scale structure of their constituent molecules and the organization of these molecules within the crystal lattice at macroscopic length scales. X-ray diffraction can provide structural information at these disparate length scales, but usually only through experiments that address one or the other of molecular (or unit-cell) structure versus crystal structure. Consequently, the accuracy of determined molecular or polymer structures may be limited by unaccounted crystal inhomogeneities of the crystal lattice and the characterization of crystalline materials might not reveal the underlying causes of crystal morphology. Here we introduce X-ray convergent-beam diffraction to obtain spatially-resolved structural information from crystals by projection topographic imaging. Using highly focusing X-ray multilayer Laue lenses, we show that Bragg reflections can be mapped into tomographic images of the crystal, for the characterization of strain and defects at high resolution. We demonstrate how the crystal morphology obtained this way can be accounted for when determining structure factors as a function of position in the crystal. The approach may assist in studies such as diffusion and binding in MOFS, protein-drug binding, crystal growth, and the mechanical responses of photo-reactive or thermally driven dynamic crystals.
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All authors Chufeng Li, Margarita Zakharova, Mauro Prasciolu, Jia Chyi Wong, Holger Fleckenstein, Nikolay Ivanov, Wenhui Zhang, Mansi Butola, J. Lukas Dresselhaus, Ivan De Gennaro Aquino, Dmitry Egorov, Philipp Middendorf, Alessa Henkel, Bjarne Klopprogge, Lars Klemeyer, Tobias Beck, Oleksandr Yefanov, Miriam Barthelmess, Janina Sprenger, Dominik Oberthuer, Saša Bajt, Henry N. Chapman

Materials Science

M-CODE: Materials Categorization via Ontology, Dimensionality and Evolution

Vsevolod Biryukov, Kamal Choudhary and Timur Bazhirov

The rapid advancement of artificial intelligence in materials science requires data standards and data management practices that can capture the complexity of real-world structures, including surfaces, interfaces, defects, and dimensionality reduction. We present M-CODE - Materials Categorization via Ontology, Dimensionality and Evolution - a compact categorization system that links materials-science-specific terminology to a set of reusable concepts as building blocks and provenance-aware transformations. M-CODE classifies structures by dimensionality, structural complexity (from pristine to compound pristine, defective, and processed), and variants that capture common structure creation and evolution approaches. A practical implementation of the categorization is provided in an open-source codebase that includes JSON schemas, examples, and Python and TypeScript types/interfaces, designed to support reproducible dataset generation, validation, and community contributions.
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Materials Science

Ilmenite-Type Ca$_x$IrO$_3$ via Topochemical Ion Exchange: Stacking Faults and Low-Temperature Magnetic Anomaly

Haruki Kira, Yuya Haraguchi, Wataru Yokoshima et al. (+2 more)

We report the synthesis of an ilmenite-type polymorph of Ca$_x$IrO$_3$ distinct from the known post-perovskite and perovskite phases, via low-temperature topochemical Ca$^{2+}$/2Na$^+$ exchange from Na$_2$IrO$_3$. Powder X-ray diffraction is indexable in $R\bar{3}$, and whole pattern modelling that includes layer glide faults indicates that the selective broadening can be captured by a first order Markov stacking description based on stochastic switching between two symmetry equivalent lateral stacking steps, with explicit model dependence and an uncertainty of at least several percent. A freezing-like bulk magnetic anomaly is suggested at $T^* \sim 25$ K (defined by the onset of a ZFC/FC bifurcation at $\mu_{0}H = 10$ mT), accompanied by a broad heat capacity feature and Curie-Weiss behavior with a large negative Weiss temperature of $\theta_W \sim -98$ K. The effective moment $\mu_{\rm eff} = 1.68 \mu_{\rm B}$ per Ir is consistent with $J_{\rm eff} = 1/2$ for an Ir$^{4+}$. SEM-EDX suggests an A-site content below unity (Ca/Ir $<$ 1); accordingly, we describe the ion-exchanged product using the nonstoichiometric formula Ca$_x$IrO$_3$. These results identify ilmenite-type CaIrO$_3$ as a honeycomb iridate in which stacking disorder can be quantified (with caveats regarding model and instrument correlations) and related to its low-temperature magnetic behavior.
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All authors Haruki Kira, Yuya Haraguchi, Wataru Yokoshima, Daisuke Nishio-Hamane, Hiroko Aruga Katori

Sunday 15 February

Materials Science · Cross-listed from physics.med-ph

Controlled release from polyurethane films: drug release mechanisms

N. Abbasnezhad, N. Zirak, M. Shirinbayan et al. (+4 more)

In this study, polyurethane-films loaded diclofenac were used to analyze the drug release kinetics and mechanisms. For this purpose, the experimental procedures were developed under static and dynamic conditions with different initial drug loads of 10, 20, and 30%. In the dynamic condition, to better simulate the biological flow, drug release measurements were investigated at flow rates of 7.5 and 23.5 ml/s. These values indicate the flow rate of the internal carotid artery (ICA) for a normal state of a body and for a person during the exercise, respectively. The experimental data were analyzed and adjusted by Higuchi, Korsmeyer-Peppas, First-order, zero-order, and Peppas-Sahlin models in order to understand the mechanisms contributed. Finally, Drug release mechanisms were specified by investigating the model correlation coefficients. Experimental results showed that increasing the flow rate and initial drug loads enhance drug liberation. In addition, the rate of release is more influenced by the drug dosage in the static state. The analysis revealed that diffusion, burst, and osmotic pressure are the principal mechanisms contributed. Moreover, Fickian type was the dominant mechanism at all duration of release. However, it was discovered using Peppas-Sahlin model that the contribution of the diffusion mechanism decreases with increasing flow rate and initial dosage. Furthermore, the tests at different drug dosages showed that the number of stages in medication release profile is independent of the flow rate and the medicine percentage. One can conclude that the drug release kinetic in static state is more influenced by drug dosage compare to dynamic state.
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All authors N. Abbasnezhad, N. Zirak, M. Shirinbayan, S. Kouidri, E. Salahinejad, A. Tcharkhtchi, F. Bakir

Materials Science · Cross-listed from physics.app-ph

Polyvinylpyrrolidone planarized liquid crystalline 1T-WS2/rGO hybrid nanocomposites-based humidity sensing platform

A. Vasilev, M. Zhezhu, S. Gyozalyan et al. (+7 more)

Two-dimensional hybrid nanocomposites combining graphene-like materials and transition metal dichalcogenides (TMDCs) are created using various synthesis methods and are vital for environmental sensing due to the synergistic effects of their components. These hybrid materials offer enhanced sensitivity, selectivity, surface-to-volume ratio, tunable electronic properties, strong interaction with analytes, and fast detection capabilities, which address the limitations of individual materials. This is due to their outstanding surface-to-volume ratio, tunable electronic properties, strong interactions with analytes, as well as their high sensitivity, selectivity, and fast detection capabilities, which are crucial for environmental sensing. Herein, a hydrothermally synthesized and polyvinylpyrrolidone (PVP)-stabilized 1T phase tungsten disulfide/reduced graphene oxide, 1T-WS2/PVP/rGO, hybrid nanocomposite is reported. The intrinsic liquid crystalline behavior of the synthesized composite enables the formation of highly uniform films for effective humidity sensing. The optostructural characterization and key performance parameters, including response and recovery times, of the 1T-WS2/PVP/rGO hybrid nanocomposite-based structure are comprehensively analyzed and studied. This is the first to report on the synthesis of a 1T-WS2/PVP/rGO hybrid nanocomposite, its liquid crystalline phase formation, and application in humidity sensing. The proposed sensing platform introduces a novel approach to humidity sensing using 1T-WS2/PVP/rGO liquid crystalline films, which combine the metallic advantages of 1T-WS2, the stabilizing role of PVP and the conductive framework of rGO into aligned LC structures for enhanced sensitivity, rapid response and environmental robustness.
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All authors A. Vasilev, M. Zhezhu, S. Gyozalyan, L. Avanesyan, Y. Grigoryan, A.A. Kuzanyan, A.A. Hovhannisyan, Mohamed Aly Saad Aly, D.A. Ghazaryan, H. Gharagulyan

Materials Science · Cross-listed from cond-mat.soft

Dislocation dynamics on deformable surfaces

Marcello De Donno, Luiza Angheluta and Marco Salvalaglio

We develop a fully coupled theoretical description of dislocation dynamics on deformable crystalline surfaces, using continuum modeling and the amplitude-phase-field crystal (APFC) framework extended to curved geometries. We derive a general kinematic expression for dislocation velocity directly from the complex-amplitude evolution equations, which is also applicable to deformed surfaces through curvature-modified differential operators. From numerical simulations, we show that even small out-of-plane deformations reshape the phenomenology of defect motion through curvature-induced self-propulsion, modified glide directions, and non-classical defect-defect interactions. Our results show how surface geometry profoundly influences defect dynamics and establish the surface-APFC model as a powerful framework for predicting and interpreting curvature-defect coupling across a wide range of systems, from stiff but deformable layers to soft matter surfaces and membranes that retain crystalline order.
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Materials Science

Enhancement of mechanical properties of graphene oxide fibers via liquid crystalline phase formation and flake size optimization

M. Zhezhu, G. Baghdasaryan, G. Gevorgyan et al. (+4 more)

Graphene oxide (GO) fibers are promising materials for lightweight, high-strength applications due to their unique structural tunability and mechanical performance. However, the properties of GO fibers strongly depend on the ordering of GO flakes during the assembly process. In this work, we demonstrate that GO fibers spun from a liquid crystalline (LC) GO dispersion exhibit significantly enhanced mechanical properties compared to those produced from non-LC GO dispersions. The improved tensile strength is attributed to the larger GO flake size and highly ordered alignment achieved in the LC phase. The LC-derived fibers demonstrated a Young's modulus of 12.3 GPa, a tensile strength of 146.8 MPa, and an elongation at break of 2.5%. These findings emphasize the critical role of flake size and LC ordering in enhancing the performance of GO-based fibers and suggest a straightforward pathway toward scalable fabrication of strong yet flexible carbon-based materials.
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All authors M. Zhezhu, G. Baghdasaryan, G. Gevorgyan, S. Gyozalyan, Y. Grigoryan, K. Margaryan, H. Gharagulyan

Materials Science

Stacking-Tunable Electronic Properties in Recently Synthesized Hydrogen-Substituted Graphdiyne

Guilherme S. L. Fabris, Raphael B. de Oliveira, Bruno Ipaves et al. (+2 more)

Recent progress in porous carbon materials has highlighted the importance of structural design in controlling emergent physicochemical properties. In this context, hydrogen-substituted graphdiyne (HsGDY), a three-dimensional framework derived from graphdiyne (GDY), has recently emerged as a promising architecture whose stacking-dependent behavior remains largely unexplored. Here, we present a comprehensive first-principles investigation of the structural, electronic, and optical properties of HsGDY across distinct stacking sequences. Our results identify the AA and ABC configurations as the most energetically favorable, with AA corresponding to the global minimum, consistent with recent experimental observations. Electronic-structure analysis reveals that HsGDY is an indirect semiconductor with an electronic band gap of 0.89 eV (optB88-vdW), primarily governed by interlayer coupling and van der Waals interactions. The optical response exhibits pronounced absorption features spanning the visible to ultraviolet regions, highlighting strong potential for optoelectronic applications. Ab initio molecular dynamics (AIMD) simulations at 700 K confirm the thermal robustness of the framework, with negligible structural distortions. Collectively, these findings elucidate the stacking-dependent stability and semiconducting character of HsGDY, providing a solid theoretical foundation for its integration into next-generation nanoelectronic and energy-harvesting technologies.
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All authors Guilherme S. L. Fabris, Raphael B. de Oliveira, Bruno Ipaves, Marcelo L. Pereira Junior, Douglas S. Galvao

Materials Science

Magnetic skyrmion lattice disclinations in pentagon- and heptagon-shaped FeGe crystals

Thibaud Denneulin, Nikolai S. Kiselev, Vladyslav M. Kuchkin et al. (+1 more)

Magnetic skyrmions in chiral magnets typically arrange into hexagonal lattices, with their structural order influenced by factors such as temperature, external magnetic fields and geometric constraints. While translational defects in skyrmion lattices such as dislocations have been extensively studied, individual angular defects, or disclinations, remain largely unexplored. Here, we report on the stabilization of five-fold and seven-fold disclinations in pentagon- and heptagon-shaped FeGe nanocrystals created using focused ion beam milling. The magnetic and elastic structures of the disclinated lattices are investigated using Fresnel imaging and off-axis electron holography in a transmission electron microscope. The results are supported by micromagnetic simulations and analytical models based on linear elasticity theory.
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All authors Thibaud Denneulin, Nikolai S. Kiselev, Vladyslav M. Kuchkin, Rafal E. Dunin-Borkowski

Materials Science · Cross-listed from cond-mat.str-el

Exchange interactions and finite-temperature magnetism in (111)-oriented (LaMnO$_3$)$_{2n}$|(SrMnO$_3$)$_n$ superlattices

Shivalika Sharma, Julio do Nascimento, Imran Ahamed et al. (+3 more)

We present a first-principles investigation of magnetic exchange interactions and critical behavior in (111)-oriented (LaMnO$_3$)$_{2n}$|(SrMnO$_3$)$_n$ superlattices for $n=2,4,6$. For all superlattices under investigation, we find robust half-metallic ferromagnetism extending across all the layers of both component regions. Changing octahedral tilt patterns is found to have negligible effects on the magnetic properties, despite determining the presence or absence of small Jahn-Teller distortions. The analysis of the response of the magnetic coupling to a variation of the Coulomb interaction parameters demonstrates that ferromagnetism is driven by a double-exchange mechanism involving itinerant $e_g$ electrons, while its final strength is hampered by antiferromagnetic contributions due to the superexchange of localized $t_{2g}$ electrons. Multi-scale simulations based on atomistic spin dynamics show that the thinnest superlattices, $n=2,4$, possess an ordering temperature that is at least comparable to that of La$_{2/3}$Sr$_{1/3}$MnO$_3$. Conversely, as thickness increases, a two-phase behavior emerges, where the SrMnO$_3$ region loses long-range order faster than the LaMnO$_3$ region. While the global ordering temperature increases together with thickness, we argue that the high-temperature regime for the observed two-phase behavior is not representative of the real physical system, which will undergo a combined electronic, magnetic and structural phase transition as soon as the long-range order is lost inside the SrMnO$_3$ region. This study provides insights into the emergent magnetic phases and transition temperatures relevant to oxide heterostructures.
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All authors Shivalika Sharma, Julio do Nascimento, Imran Ahamed, Fabrizio Cossu, Heung-Sik Kim, Igor Di Marco

Materials Science

Delocalisation explains efficient transport and charge generation in neat Y6 organic photovoltaics

Daniel Balzer, Paul A. Hume, Geoffrey R. Weal et al. (+2 more)

Non-fullerene acceptors (NFA), such as Y6, have significantly improved the efficiency of organic photovoltaic devices (OPVs). However, the fundamental processes behind the high efficiencies of NFA devices have remained incompletely understood, with the high efficiencies persisting without the large energetic offsets often thought to be required for charge separation. Even more surprising has been the efficient charge generation in neat Y6 devices, where there is no energetic offset at all. Here, we simulate charge transport and separation in Y6 using delocalised kinetic Monte Carlo (dKMC) parameterised using atomistic calculations, thus taking into account the often-neglected ingredients of delocalisation, disorder, and polaron formation. Including delocalisation predicts higher carrier mobilities and exciton diffusion coefficients than is possible with classical simulations, bringing them into agreement with experimental values. Delocalisation also predicts higher charge-generation efficiencies in neat Y6, in agreement with experimental measurements. Finally, this work establishes dKMC as a realistic, predictive tool for understanding next-generation OPVs.
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All authors Daniel Balzer, Paul A. Hume, Geoffrey R. Weal, Justin M. Hodgkiss, Ivan Kassal

Materials Science

Dynamical screening effects on formation of swift heavy ions damage in GaN

S. V. Moskalets, R. A. Rymzhanov and A. E. Volkov

We used a multiscale model to study the damage caused by swift heavy ions in GaN. The model combines Monte Carlo and molecular dynamics simulations to analyze the material response to the excitation initiated by a projectile. We found that the most appropriate simulation approach couples the dynamical screening of charges of target atoms during the scattering of fast electrons with the Tersoff-Brenner interatomic potential describing atomic dynamics in the excited target. The simulations demonstrate the formation of damaged ion tracks with an amorphous core, containing voids filled with nitrogen. The core is surrounded by a damaged crystalline region containing edge dislocations, consistent with experimental observations.
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Materials Science

A Magnon-Based Electric Field Controlled Magnetoelectric Device for Energy-Efficient Logic-in-Memory

Rongqing Cong, Sajid Husain, Yumin Su et al. (+6 more)

We demonstrate a non-volatile magnetoelectric magnonic memory (MEMM) that enables fully electrical write/read via direct magnon-driven sensing in an insulating antiferromagnet. A fabricated SrIrO3/La-BiFeO3/SrIrO3 trilayer exhibits sub-100 ps switching, a remnant polarization of 20 uC/cm2, and a readout voltage contrast close to 1mV between high and low-resistance states. To connect device physics to circuit behavior, we develop and experimentally validate a compact circuit model that captures spin Hall injection and spin transport. Simulations with optimized material parameters predict output voltages > 100mV, enabling cascading without external amplification. Using this framework, we design MEMM-based memory and logic blocks, including a 1T1R array, two inverter implementations (complementary two-device and single-device), and a three-input majority gate, and evaluate deep-pipelined operation. The model projects switching energies down to 1 aJ per operation and logic propagation delays of 30-60 ps, indicating MEMM as a promising platform for energy-constrained, high throughput computing.
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All authors Rongqing Cong, Sajid Husain, Yumin Su, Sasikanth Manipatruni, Naveed Ahmed, Dmitri E. Nikonov, Ramamoorthy Ramesh, Kaiyuan Yang, Zhi Jackie Yao

Materials Science

Unified Phase-Field Framework for Antiferroelectric, Ferroelectric and Dielectric Phases: Application to HZO Thin Films

P. Pankaj, Sandeep Sugathan, Si Joon Kim et al. (+1 more)

Polycrystalline hafnia-based thin films exhibit mixed ferroelectric (FE), antiferroelectric (AFE), and dielectric (DE) behavior, with switching characteristics strongly influenced by microstructure and phase distribution. Here, we develop a unified grain-resolved three-dimensional phase-field framework for metal-insulator-metal capacitors that simultaneously captures ferroic phase characteristics in realistic polycrystalline microstructures by explicitly incorporating grain topology and crystallographic orientation. Antipolar sublattice kinetics are represented via the coupled evolution of macroscopic and staggered polarization order parameters. All thermodynamic and kinetic parameters are calibrated to experimental P-E hysteresis loops and held fixed across all simulations. The results show that phase fractions primarily determine hysteresis character, while vertical segregation of AFE- and FE-rich regions systematically reduces the effective coercive field (Ec) under identical electrical loading. Grain-resolved analysis reveals that this reduction arises from microstructure-assisted switching pathways and electrostatic coupling between layers. These findings demonstrate that vertical phase arrangement provides a viable strategy to engineer switching behavior in hafnia-based ferroic capacitors and highlight the importance of explicit microstructural resolution for quantitative phase-field modeling.
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All authors P. Pankaj, Sandeep Sugathan, Si Joon Kim, Pil-Ryung Cha