Unveiling the potential of NdPO4 magnetocaloric phases in cryogenic refrigerationThe RPO4 orthophosphates (R = rare earth element) have recently attracted a wide interest due to the strong coupling between their electronic, orbital and structural ordering parameters resulting in…M. Balli, L. Attou, S-E. Bouzarmine et al.·Apr 30, 2026SaveLearn
Polar Topologies in a Ferroelastic Metal MembranePolar metals, materials in which electric polarisation and metallicity coexist, are exceptionally rare because itinerant electrons screen long-range dipoles and favour centrosymmetric structures.…Rahil Haria, Noah Schnitzer, T. Ben Britton et al.·Apr 30, 2026SaveLearn
Machine Learning and Molecular Simulations Reveal Mechanisms of ZIFs Polymorph SelectionZn(imidazolate)2 metal-organic frameworks (MOFs) exhibit a remarkable degree of polymorphism. Because of their promising industrial applications, many research groups have investigated phase…Emilio Méndez, Rocio Semino·Apr 30, 2026SaveLearn
Radio Frequency Field-Induced Enhancement of Detection Sensitivity in Silicon Nanowire SensorsSensitive biomarker detection in physiological fluids is often limited by Debye screening, which suppresses electrostatic signals at sensor surfaces. Here we report a sensing approach based on…Ang Liu, Jingsong Shang, Jiangang J. Du et al.·Apr 30, 2026SaveLearn
Yukawa screening derivation of the bond-valence ruleThe bond-valence model is a standard way to estimate bond strengths in crystals, but its exponential dependence on bond length has lacked a derivation from a specific physical interaction. We show…Michael L. Whittaker, Pan Wang, Chunhui Li et al.·Apr 30, 2026SaveLearn
Quantifying Thermal, Photovoltage, and Defect Contributions to Transient Absorption of Ta3N5 PhotoanodesTa3N5 is among the most intensively studied photoanode materials for solar-driven water oxidation, yet its performance often remains limited by short carrier lifetimes and defect mediated…Johannes Dittloff, Lukas M. Wolz, Matthias U. Quintern et al.·Apr 30, 2026SaveLearn
Fragment-Constrained Charge Equilibration for Charge-Aware Machine Learning Potentials at Electrochemical InterfacesPredictive simulation of electrochemical interfaces requires atomistic models that capture reactive bond rearrangements, long-range electrostatics, and charge distributions reflecting the electronic…Akhil Reddy Peeketi, Blas P Uberuaga, Travis E Jones·Apr 30, 2026SaveLearn
Generation of magnetic metal-organic frameworksThe potential to utilize metal-organic frameworks as a replacement for rare earth materials as well as in technological applications has prompted increased interested in this material class. The…Alexander C. Tyner, Avinash Pathapati, Alexander V. Balatsky·Apr 30, 2026SaveLearn
The second altermagnet candidate in organic conductors: κ-(BEDT-TTF)2m-HOOCC6H4SO3We have developed a novel BEDT-TTF-based organic conductor, κ-(BEDT-TTF)2 m-HOOCC6H4SO3 (κ-m-SBA), and propose it as a candidate for altermagnet. Tight-binding band calculations of…Kohei Tokura, Takato Masuta, Kazushi Aoyama et al.·Apr 30, 2026SaveLearn
Emergent electric fields driven by phonon-coupled skyrmion resonancesWe develop a coarse-grained theoretical description of the macroscopic emergent electric field generated by phonon-coupled lattice deformations in the breathing and rotational dynamics of a skyrmion…Seno Aji·Apr 30, 2026SaveLearn
Conditional Generative Models Enable Targeted Exploration of MAX Phase Design SpaceMAX phases (Mn+1AXn), precursors to MXenes, span a vast compositional space, motivating efficient computational screening for synthesisable candidates. We employ CrystaLLM-π, a large…Jamie Swain, Cyprien Bone, Matthew T. Darby et al.·Apr 30, 2026SaveLearn
VibroML: an automated toolkit for high-throughput vibrational analysis and dynamic instability remediation of crystalline materials using machine-learned potentialsWhile machine-learned interatomic potentials (MLIPs) accelerate phonon dispersion calculations, merely identifying dynamical instabilities in computationally predicted materials is insufficient;…Rogério Almeida Gouvêa, Gian-Marco Rignanese·Apr 30, 2026SaveLearn
The optical phonoelectric effectPiezoelectricity is a technologically important property of certain insulators in which mechanical strain induces an electrical polarization. However, the rate at which a piezoelectric response can…D. Choi, M. Först, M. Fechner et al.·Apr 30, 2026SaveLearn
Ultrafast Sliding Ferroelectric Switching in Bilayer Hexagonal Boron Nitride Revealed by Deep Learning Molecular DynamicsSliding ferroelectricity in bilayer hexagonal boron nitride (h-BN) offers compelling prospects for next-generation non-volatile memory, yet the atomistic dynamics of electric-field-driven…Yinan Wang, Poyen Chen, Teruyasu Mizoguchi·Apr 30, 2026SaveLearn
Tracking visible pulsed laser annealing of Hf0.5Zr0.5O2 heterostructures with in situ transmission electron microscopyLaser annealing offers a promising route to back end of the line fabrication of ferroelectric thin film transistors based on hafnium-zirconium oxide (HZO). Due to the wide band gap of this material,…Aida Amini, Shruti Verma, Katharina Kohlmann et al.·Apr 29, 2026SaveLearn
Discovering physical mechanisms from experiment-simulation mismatchesScientific discovery often begins where observation and prediction disagree. As computation and machine learning survey chemical space, experiment-simulation mismatches are exposed at scale, while…Yue Li, Penghui Yang, Yushan Xiao et al.·Apr 29, 2026SaveLearn
Polaron Conductivity in α-Fe2O3 Quenched by Adsorbed NO2Polaron-mediated charge transport in α-Fe2O3 plays a central role in its performance as a gas-sensing material, yet the atomistic interaction between surface adsorbates and polarons remains…Tushar K. Ghosh, Elvar Ö. Jónsson, Stephan Steinhauer et al.·Apr 29, 2026SaveLearn
Practical Insights to Thin Film DewettingThin liquid films exhibit rich instability and rupture dynamics that critically impact coating performance across many applications. In this work, we use the lattice Boltzmann method (LBM)…Karim Gadelrab, Stefan Reimann-Zitz·Apr 29, 2026SaveLearn
Contrasting Effects of Functionalization in Binary and Medium-Entropy MXene Coatings for Corrosion ProtectionDeveloping scalable and environmentally benign anticorrosion coatings is critical for protecting steel infrastructure in chloride-rich environments. Here, a nacre-inspired multilayer epoxy coating…Aqsa Fayyaz, Ulises Martin Diaz, Jianyu Dai et al.·Apr 29, 2026SaveLearn
Thin film synthesis of SrZn2P2 with SrI2 post-annealing for enhanced crystallinity and optoelectronic qualityTernary Zintl phosphides are promising light-absorbing semiconductors for thin-film optoelectronic applications, but strategies for controlling their microstructure and optoelectronic quality remain…Sita Dugu, Shaham Quadir, Christopher P. Muzzillo et al.·Apr 29, 2026SaveLearn
Resolving growth-induced off-stoichiometry in AgCrSe2 single crystalsThe layered delafossite-like antiferromagnet AgCrSe2 is a superionic conductor at high temperatures and has been reported to exhibit anomalous Hall behavior and Kondo physics at low temperatures.…Felix Eder, Zeno Maesen, Yurii Skourski et al.·Apr 29, 2026SaveLearn
Predicting massive helium-3 release from metal tritides using simple mechanical modelingThis letter is presenting a simple but effective mechanism that explains why ,during tritium aging, metal tritides retain most helium-3 for years and then suddenly release massive amount. The…Berengere Evin, Dorian Gaboriau, Mathieu Segard et al.·Apr 29, 2026SaveLearn
Emergent surface resonance from charge density wave symmetry breaking in TiSe2Surface confined electronic states provide a fertile ground for discovering emergent phenomena that have no counterpart in the bulk, offering new routes to manipulate correlations, symmetry breaking,…Turgut Yilmaz, Yi Sheng Ng, Muhammad Awais Fiaz et al.·Apr 29, 2026SaveLearn
Third-order intrinsic anomalous Hall effect as a transport fingerprint of altermagnetsThe intrinsic anomalous Hall effect (IAHE) provides a powerful transport fingerprint of quantum magnets, with its linear and second-order responses distinguishing ferromagnets and…Longjun Xiang, Hao Jin, Jian Wang·Apr 29, 2026SaveLearn
Revealing magnetism in the distorted kagome RTi3Bi4 (R = Nd, Sm, Gd) via ARPES and XMCDKagome materials are known for hosting emergent quantum phenomena driven by the interaction between different lattice, charge and spin orders. Here, we present a detailed angle resolved photoemission…C. Lim, F. Ballester, A. Kar et al.·Apr 29, 2026SaveLearn