Synthesis and structural validation of close-to-stoichiometric NiTe2 single crystalsWe report the synthesis of stoichiometric NiTe2 single crystals via chemical vapor transport together with precise structural characterization. A combined analysis using powder and single…T. Tirasutt, L. H. Tjeng, A. C. Komarek·Aug 3, 2026SaveLearn
Second-Harmonic Imaging of Magnetic Domains in Thin Film HematiteHematite is an antiferromagnetic oxide and candidate altermagnetic insulator whose Néel order reorients from an easy-axis to an easy-plane phase at the Morin transition. Interpreting altermagnetic…Holger Mirkes, Johannes Schmuck, Katharina Müller et al.·Aug 3, 2026SaveLearn
Polaron-mediated metal-insulator transition and proton conduction in hydrogenated nickelate perovskitesNickel-based perovskites, owing to their spontaneous hydrogen uptake and the dramatic increase in resistivity upon hydrogenation, have emerged as promising candidates for proton-conducting fuel cell…Hang Ma, Tianxing Ma, Ying Liang·Aug 3, 2026SaveLearn
Ab initio High-Pressure Phase Diagrams of Al-Mg Alloys in the Low Solute Concentration LimitBinary alloy phase diagrams at high pressure are essential for understanding solidification and chemical partitioning in both engineered materials and planetary interiors, yet their experimental…Shambhu Bhandari Sharma, Shailesh Mehta, Dario Alfè·Aug 3, 2026SaveLearn
Transient Ferromagnetism in Ultrafast Phase Transitions in Perovskites under XUV Irradiation: A Comparative Study of SrTiO3 and KTaO3We study ultrafast structural and electronic responses of strontium titanate and potassium tantalate to intense femtosecond irradiation using the XTANT3 multiscale code. It is found that at threshold…Aldo Artimez Pena, Nikita Medvedev·Aug 3, 2026SaveLearn
Exciton-induced magnons carrying orbital angular momentum in CrI3Magnons are collective spin excitations that contain and transport spin angular momentum in magnetic materials. It has been suggested that they can also carry orbital angular momentum in analogy to…Martin Pavelka, Vishal Shokeen, Ruslan Chulkov et al.·Aug 3, 2026SaveLearn
Resonantly-enhanced Raman response in graphene-capped bismuthene on SiCTwo-dimensional quantum spin Hall insulators based on atomic monolayers offer a promising route toward dissipationless electronics, yet their practical use is often limited by environmental…Lukas Gehrig, Cedric Schmitt, Erica Fragomeni et al.·Aug 3, 2026SaveLearn
Machine Learning Assisted Design of Complex and High Entropy Alloys by Hybrid HiPIMS/Pulsed-DC PVD Process for Low Carbon Energy Applications in Extreme EnvironmentsComplex and high entropy alloys are attracting much attention currently thanks to their mechanical and corrosion resistance properties in harsh environments, in particular needed for carbon-free…Paul Foulquier, Ryma Haddad, Ali Mahmoud et al.·Aug 3, 2026SaveLearn
Dual-Mode Exciton Coupling in Epitaxially Registered Organic-Inorganic 2D HeterocrystalsTwo-dimensional (2D) heterocrystals comprising molecules and semiconductors can serve as an ideal platform for studying interfacial excitons and for future optoelectronic applications, yet the energy…Eunbeen Jeon, Kihyun Lee, Jieun Yeon et al.·Aug 3, 2026SaveLearn
Machine-Learning-Accelerated Metallene Stabilization from High-Throughput Sandwich ModelingMetallenes have appealing properties, but stabilizing them in a monolayer phase poses challenges for their synthesis. A recent experiment showed that the van der Waals squeezing method can stabilize…Mohammad Bagheri, Pekka Koskinen·Aug 3, 2026SaveLearn
Physics-Informed Neural Networks for Sparse Strain-Field Reconstruction in 4D-STEMQuantitative strain mapping using four-dimensional scanning transmission electron microscopy (4D-STEM) typically requires densely sampled scans that can damage beam-sensitive specimens. We develop a…Roberto dos Reis, Gabriel T. dos Santos, Yukun Liu et al.·Aug 3, 2026SaveLearn
Extracting Atomic Environments for Machine Learning Interatomic PotentialsIn order to appropriately capture large-scale material features and emergent phenomena via atomistic simulations, such as Molecular Dynamics (MD), the system scale can range up to hundreds of…Jared C. Stimac, Fei Zhou, Kyle Bushick et al.·Aug 3, 2026SaveLearn
Baldereschi mean value points for three-dimensional Bravais latticesThe Baldereschi point of a crystal is a wavevector in the Brillouin zone at which every smooth periodic function of wavevector lies close to its mean value. Although originally introduced in the…N. D. Drummond·Aug 3, 2026SaveLearn
Non-Hermitian Tight-Binding Bands in Graphene: Optical Conductivity, Strain Effects, and Bernal Bilayer ExtensionWithin the tight binding framework of graphenes π electron nearest neighbors, the Tan Bo model parametrizes transition energies t(dr) based on bond lengths and angles via the Mobius transformation…Maolin Bo, Yaorui Tan, Sunxin Fan et al.·Aug 3, 2026SaveLearn
Spatial statistics for screening molecular structuresThe dominant paradigm in computational materials discovery relies on heavily parameterized deep architectures, including message-passing graph networks and equivariant models, that require millions…Pranoy Ray, Surya R. Kalidindi·Aug 3, 2026SaveLearn
Learning inelastic constitutive models from stress-strain data under hard thermodynamic constraintsMachine learning approaches informed by physics have offered new insights into the discovery of constitutive models from data, helping overcome some limitations of traditional constitutive modelling…Filippo Masi·Aug 3, 2026SaveLearn
Fine-tuning of universal machine-learning interatomic potentials for high-entropy alloys with application to 2D (Mo,Ta,Nb,W,V)S2High-entropy alloy (HEA) materials and their two-dimensional counterparts (2D-HEAs) have recently attracted attention due to their tunable properties and catalytic potential, yet their chemical…Chun Zhou, Hannu-Pekka Komsa·Aug 3, 2026SaveLearn
Smoothed Boundary Method Framework for Electrochemical Simulation of Li-ion Battery Cathode with Complex Microstructure: Model, Formulation and ParameterizationRechargeable battery electrodes have highly complex microstructures, consisting of nonuniform electrode particles, tortuous electrolyte channels, and irregular particle-electrolyte interfaces.…Hui-Chia Yu, Bernardo Orvananos, Scott Cronin et al.·Aug 3, 2026SaveLearn
Physical Pictures for Quasisymmetry in CrystalsQuasisymmetry (QS) provides a novel route to understand and control near-degeneracies, Berry curvature, optical selection rules, and symmetry-protected phenomena in quantum materials. Here we give…Bryan D. Assunção, Emmanuel V. C. Lopes, Tome M. Schmidt et al.·Aug 3, 2026SaveLearn
Unveiling and quantifying the topology-dependent pre-melting of nanoparticlesThe melting of metallic nanoparticles is governed by surface premelting, a phenomenon traditionally modeled as the isotropic growth of a uniform liquid shell. Challenging this classical view, we…Marthe Bideault, Arnaud Allera, Ryoji Asahi et al.·Aug 3, 2026SaveLearn
Generalized Bell inequalities and frustrated spin systemsWe find a close correspondence between generalized Bell inequalities (GBI's) of a special kind and certain frustrated spin systems. For example, the Clauser-Horn-Shimony-Holt inequality…Heinz-Jürgen Schmidt·Aug 2, 2026SaveLearn
Performance of Tkatchenko-Scheffler Dispersion Method with Updated van der Waals Radii: Importance for Alkali-Containing SystemsThe Tkatchenko-Scheffler (TS) pairwise method to calculate dispersion interactions is a widely used approach to incorporate missing long-range van der Waals contributions in semilocal and hybrid…Aaron M. Schankler, Ruyi Song, Sampreeti Bhattacharya et al.·Aug 2, 2026SaveLearn
Twist-induced magnetic topological phase transition in stacked altermagnetic CrOInterlayer twisting offers a geometric route to controlling electronic states, but whether it can simultaneously reconstruct magnetic symmetry and band topology remains unclear. Here, based on…Zi-Hao Ding, Ze-Feng Gao, Xiang-Hua Kong et al.·Aug 2, 2026SaveLearn
EBSD and Subtle Crystallographic Differences - A Study of Resolving Interlayer Spacings in Nb-Ni and Nb-Co mu-phasesIn ordered intermetallics, slight variations in lattice site occupancy and specific interlayer spacings have been identified as the sources of significant changes in critical resolved shear stress…Lukas Berners, Nisa Ulumuddin, Annika Baum et al.·Aug 2, 2026SaveLearn
Spin-chirality-driven nonrelativistic Edelstein effects in two-dimensional antiferromagnetsCharge current-induced magnetic moment accumulation-Edelstein effect has been extensively attracting attention for its promising applications in spintronics. While most prior works focus on the…Hao Zuo, Xiaoyin Li, Jian Zhou·Aug 2, 2026SaveLearn