Benchmarking Machine-Learning Interatomic Potentials for Dynamical Stability in Inorganic Semiconductor Nanocrystals: A CdSe Case StudyMachine-learning interatomic potentials (MLIPs) enable nanosecond-scale atomistic simulations of inorganic semiconductor nanocrystals, but low errors on held-out configurations do not necessarily…M. Usman, M. Suleymanova, Z. U. Abideen et al.·Sep 14, 2026SaveLearn
A cylindrical sintering method for more realistic grain boundaries in nanocrystalline thin filmsDiscrepancies between simulated and experimental mechanical properties in molecular dynamics simulations of nanocrystalline metals typically arise from the sample-construction method and the…Ankit Yadav, Lucia Bajtošová, Miroslav Cieslar et al.·Sep 14, 2026SaveLearn
Evaluating Predicted Densities, Hamiltonians, and Density Matrices as Periodic SCF InitializersLearned electronic states are usually evaluated by prediction error, even though their intended use is to accelerate the self-consistent-field (SCF) loop of density functional theory (DFT). We ask…Pin Chen, Jiang Li, Yutong Lu·Sep 14, 2026SaveLearn
Navigating Sparse Singlet Fission Chemical Space: An Intelligent Generative-Predictive ParadigmSinglet fission (SF) offers a promising route to surpass the Shockley-Queisser limit by converting a photoexcited singlet exciton into two triplet excitons, thereby enhancing photovoltaic energy…Longfei Lv, Li Fu, Si Zhou et al.·Sep 14, 2026SaveLearn
Demonstrate of High-Performance Top-Gate ALD Crystalline In2O3 Transistor Enabled by Lattice-Matched HfO2 and In2O3 HeterostructureIn this work, we demonstrate high-mobility top-gate (TG) atomic-layer-deposited (ALD) crystalline In2O3 transistors through simultaneous interface and crystallinity engineering. First, a…Kai Jiang, Chen Wang, Ziheng Wang et al.·Sep 14, 2026SaveLearn
Ionic-Radius Mismatch as a Structural Lever for Tuning Phase Transitions and Luminescent ThermometryThe widespread implementation of luminescence thermometers requires a comprehensive understanding of the structural factors governing their thermometric performance. Establishing such…A. Javaid, M. Szymczak, A. Sieradzki et al.·Sep 14, 2026SaveLearn
Re4+ Luminescence as a Highly Sensitive Alternative to Ruby for Optical Pressure SensingLuminescence-based remote pressure sensing provides a powerful approach for pressure determination under conditions where conventional contact methods are difficult to implement. Although ruby…Yeshan Wu, Maja Szymczak, Lukasz Marciniak et al.·Sep 14, 2026SaveLearn
Multiple Linear Regression-Enhanced RGB-based Luminescence Thermometry for High-sensitivity Thermal ReadoutThe practical implementation of phosphors for luminescence-based thermal sensing and imaging requires simple, user-friendly approaches that enable convenient and sensitive temperature readout. To the…Y. Abe, M. Szymczak, Miguel A. Hernandez-Rodriguez et al.·Sep 14, 2026SaveLearn
Scalable construction of force-constant basis sets for large-scale anharmonic lattice-dynamical calculationsA projector-based formulation of force constants in crystalline materials provides a systematic framework for constructing force-constant bases and determining force constants from…Atsuto Seko, Atsushi Togo·Sep 14, 2026SaveLearn
Thermally stimulated depolarization in hafnium oxide: experiment and numerical simulationThis paper presents an experimental and theoretical study of thermally stimulated depolarization (TSD) in hafnium oxide. Three different models for the probability of trap ionization are considered:…Yu. N. Novikov, D. E. Temnov, E. A. Volgina et al.·Sep 14, 2026SaveLearn
Quantitative control and recording of materials-synthesis processes using an automated experimentation platformData-driven materials development requires the collection of large amounts of high-quality materials data. Full autonomy of materials experiments is anticipated, but its technical hurdles are high…Yusuke Hashimoto, Takaya Muramoto, Hikari Terada et al.·Sep 14, 2026SaveLearn
Machine Learning Guided CALPHAD Design of Ru-Stabilized BCC B2 Refractory AlloysRefractory alloys with a ductile body-centered-cubic (BCC) matrix strengthened by ordered B2 precipitates offer a high-temperature analogue to the gamma/gamma-prime architecture of Ni-based…Nathan Peterson, Avik Mahata, Nick Beaver et al.·Sep 14, 2026SaveLearn
Neural-Network Solutions to Real-Space Charge Density and GeneralizationThe Hohenberg-Kohn theorem establishes that, in principle, the ground state (GS) charge density contains all GS information of a many-electron system, such that all GS observables can be expressed as…Yuxuan Zeng, Taoyuze Lv, Zhicheng Zhong·Sep 14, 2026SaveLearn
Prescreening Point Defects in Semiconductors With Machine LearningHigh-throughput calculations using density-functional theory (DFT) are commonly used to explore point defects for applications in power electronics and quantum technologies. There is currently a…Paul Karlsson, Joel Davidsson, Rickard Armiento·Sep 13, 2026SaveLearn
Colossal magnetostriction effect in rare-earth orthoferritesWithin the entire gamut of magnetostrictive, piezomagnetic, and ferromagnetic shape memory alloy systems, the striction effect is found to vary from a few tens of parts per million to a few percent.…Moumita Das, Arup Ghosh, Moumita Nandi et al.·Sep 13, 2026SaveLearn
Misfit-dislocation hierarchy governs sliding of asymmetric non-CSL grain boundariesGrain boundary (GB) deformation significantly influences the mechanical response of polycrystalline materials, yet most atomistic studies have focused on coincidence site lattice (CSL) boundaries.…Kunqing Ding, Yazhuo Liu, Yin Zhang et al.·Sep 13, 2026SaveLearn
Origins of Pressure-Enhanced Thermal Transport in Organic SemiconductorsWhile pressure is known to dramatically alter the electronic properties of organic semiconductors, its impact on their thermal conductivity remains poorly understood. We combine machine learned…Lukas Legenstein, Sandro Wieser, Michele Simoncelli et al.·Sep 13, 2026SaveLearn
Binder chemistry sets the interfacial balance constant in CsPbBr3 nanocrystal supercapacitor electrodesPrevious work on lead-free tin halide perovskites showed that the binder instead sets the electrolyte concentration at which capacitance is maximised, following the relationship $100 ×…Arun Kumar, Monojit Bag·Sep 13, 2026SaveLearn
Contribution of photogenerated charge carriers to photothermal effect in optically opaque semiconductor samplesAs a consequence of laser radiation absorption, the photothermal response of semiconductors is governed by both the thermalization of the crystal lattice and the dynamics of photogenerated charge…Milica Dragas, Slobodanka Galovic, Katarina Djordjevic·Sep 13, 2026SaveLearn
Multi4D: an end-to-end neural network for structural determination at complex material interfacesHeterogeneous interfaces dictate the performance and degradation of functional materials, making it essential to link local structural variations with macroscopic failure mechanisms to guide future…Haoran Zhang, Zian Mao, Shufen Chu et al.·Sep 13, 2026SaveLearn
Interfacial Engineering Enabled High-Resolution Stretchable Metal-Level Conductive Lines and Transparent ConductorAs stretchable electronics advance toward higher integration density and finer feature sizes, stretchable conductors, which serve as the architectural backbone of these electronics, must be scaled…Ke Chen, Eric Tianjiao Zhao, Weichen Wang et al.·Sep 13, 2026SaveLearn
Time- and Frequency-Resolved Observation of Inverse Orbital Hall Effect in Gallium Nitride via Terahertz PolarimetryOrbitronics has attracted significant attention as a platform for information storage and processing that exploits the orbital angular momentum (OAM) of electrons without the need for spin-orbit…Kota Aikyo, Tomohiro Fujimoto, Ami Mi Shirai et al.·Sep 13, 2026SaveLearn
Cryothermal Measurements of Variable-Emittance Coatings with Lower Phase Transition Temperatures for Space Thermal ControlSpace thermal control is critically important to ensure proper operation of on-board equipment in a regulated temperature range. Passive thermal control with variable-emittance coatings (VECs) could…Chloe Stoops, Vishwa Krishna Rajan, Liping Wang·Sep 13, 2026SaveLearn
Ultrafast Magnetization Induced from Raman-Active Axial Chiral PhononsAxial chiral phonons, which carry angular momentum and exhibit unusually large magnetic moments, provide a new degree of freedom for controlling the time-reversal symmetry and magnetic properties of…Chuankun Huang, Alexander Milner, Jiaming Luo et al.·Sep 12, 2026SaveLearn
Spinodals and Domain Instabilities in Ionically-compensated Ferroelectric FilmsA ferroelectric surface in contact with an ionic or molecular reservoir is intrinsically a ferroionic state in which polarization and compensating surface charge are thermodynamically coupled.…Sergei V. Kalinin·Sep 12, 2026SaveLearn