Hierarchical automation of scanning probe microscopy through agentic orchestration and algorithmic controlRapid advances in agentic artificial intelligence enable scientific systems to interpret open-ended objectives, combine heterogeneous information, invoke specialized tools, and revise experimental…Boris N. Slautin, Sheryl L. Sanchez, Aidan Swanger et al.·Sep 3, 2026SaveLearn
Experimentally constrained modeling of the Pockels response of KNbO3 and KTaNbO3The soft-mode of electro-optic (EO) metal-oxide perovskites plays a critical role in determining their Pockels responses. This is the case of potassium tantalate niobate (KTN), which exhibits an…Virginie de Mestral, Lorenzo Bastonero, Petr Bednyakov et al.·Sep 3, 2026SaveLearn
Performance of Nanoring-based Transparent Conductors: a Computational InvestigationMetallic nanoring networks can serve as promising flexible transparent electrodes. These materials are crucial components in a wide range of applications, including solar cells, touchscreens and…Gijs Vanoppen, Jef Hooyberghs, Wim Deferme et al.·Sep 3, 2026SaveLearn
Exciton multipolarity controls coherent and squeezed phonons in van der Waals heterostructuresPhotoexcitation-driven changes in the electronic distribution displace atoms, generating coherent phonons on ultrafast timescales. Two-dimensional (2D) materials and their heterostructures offer a…Indrajit Maity, Arash A. Mostofi, Johannes Lischner et al.·Sep 3, 2026SaveLearn
Heesch Nodal Lines in Inadmissible Achiral AntiferromagnetsRecently, a new class of Weyl semimetals in antiferromagnets named Heesch Weyl semimetals was discovered, which have inadmissible chiral magnetic point group symmetries (inadmissible magnetic point…Xing-Yao Guo, Chung-Yuen Chan, Zi-Ting Sun et al.·Sep 3, 2026SaveLearn
Ion-Engineered Insulator-to-Semiconductor Transition in Natural 2D BiotiteNaturally occurring layered silicates offer an abundant yet unexplored class of 2D materials, but their insulating nature limits their functional utility. Here, we demonstrate a chemical strategy…Dipanwita Mitra, Raphael B. de Oliveira, Guilherme S. L. Fabris et al.·Sep 3, 2026SaveLearn
Multimodal and Multiscale Interrogation of a Mechanically Tough Glass Forming Copper-Based Metal-Organic FrameworkA copper-based metal-organic framework, Cu(Im)2, was synthesized using a sol-gel process and subsequently melt-quenched into glass upon heating above 240 °C. In this paper, we present a multimodal,…Mounir El Skafi, Guo-Qiang Li, Sophie R. Thomas et al.·Sep 3, 2026SaveLearn
Gd-4f Exchange Splitting and Mo-4d Crystal-Field Redistribution in Gd/W Co-doped La2Mo2O9: A DFT+U StudyLa2Mo2O9 (LAMOX) is a promising oxide-ion conductor for intermediate-temperature solid oxide fuel cells, but its practical application is limited by a first-order monoclinic-to-cubic (alpha to beta)…Amogh U. Lanjewar, Saurabh Shiwankar, Smita Acharya·Sep 3, 2026SaveLearn
High-Throughput Computational Discovery of Inverted Resistive Switching in Two-Dimensional MaterialsAtomristors, non-volatile resistive switching devices based on two-dimensional (2D) monolayers, are promising building blocks for energy-efficient memory and neuromorphic computing. However, their…Sanchali Mitra, Arnab Kabiraj, Benjamin W. J. Chen et al.·Sep 3, 2026SaveLearn
SALTED: a symmetry-adapted machine-learning program for predicting electron-densities in molecules and materialsSALTED provides an open-source Python package for machine learning the quantum-mechanical electron density, n(r), in molecular and condensed-phase systems based on input atomic coordinates…Zekun Lou, Alan M. Lewis, Théophane Bernhard et al.·Sep 3, 2026SaveLearn
Orbital-Free DFT-Assisted Machine-Learned Molecular Dynamics for Electric-Field-Driven Ionic TransportWe propose an orbital-free density functional theory (OFDFT)-assisted machine-learned molecular dynamics method in which field-independent interatomic forces are evaluated using a machine-learned…Yusuke Nishiya, Hiroya Nakata, Yosuke Harada et al.·Sep 3, 2026SaveLearn
Electron-phonon coupled hydrodynamics in semimetal TaAs2Hydrodynamic corrections to diffusive transport can arise when momentum-conserving collisions between quasiparticles become prominent, and they have been documented for both electrons and phonons. An…Shan Jiang, Wei Xie, Xiaokang Li et al.·Sep 3, 2026SaveLearn
Interplay of B-Site Off-Centering and Molecular Orientations in the Mixed Hybrid Perovskite MAGe1xSnxI3B-site mixing is a common strategy for tuning properties of halide perovskites. In the lead-free system MAGe1-xSnxI3, it brings tilting and off-centering into competition. Using large-scale…Erik Fransson, Apinya Ngoipala, Oskar Öjstedt et al.·Sep 3, 2026SaveLearn
Polaron Self-Trapping Rates from First PrinciplesPolaron formation, also known as self-trapping, is a process akin to nonradiative carrier capture at point defects or impurities. In this work, we develop the formalism to determine how long it takes…Mark E. Turiansky, Joel B. Varley, Audrius Alkauskas et al.·Sep 3, 2026SaveLearn
Grain boundary evolution in nanoparticlesGrain boundary evolution is a key dynamical process that enables structural rearrangements in nanoparticles and drives them towards low energy configurations. Grain boundaries can also enhance…Manoj Settem, Pranav Kumar, Ajeet K. Srivastav·Sep 3, 2026SaveLearn
A Strategy Toward Room Temperature Topological Hall Effect via Local Moment MagnetismTopological spin textures in local moment systems hold great promise for technological applications due to their large magnetic moments, strong spin-orbit coupling (SOC), and high tunability. Finding…Karthik Rao, Kevin Allen, Yuxiang Gao et al.·Sep 2, 2026SaveLearn
Thermal history controls the optoelectronic response of lead halide perovskites through structure and dynamicsLead halide perovskites are promising optoelectronic materials for photovoltaics, light emission and detection. Their efficiencies in PV now approach the detailed-balance limit, leaving stability as…Milos Dubajic, Xia Liang, Johan Klarbring et al.·Sep 2, 2026SaveLearn
An Ultrathin Laterally Conductive Mesh Interphase Enables Spatially Extended Zinc Deposition for Aqueous Zinc BatteriesZn metal anodes often suffer from nonuniform interfacial reactions during cycling, resulting in uneven deposition and dendrite growth. Existing artificial interphases can mitigate side reactions or…Yirong Zhao, Xingyuan Chu, Bing Wu et al.·Sep 2, 2026SaveLearn
Interplay between Isomerization and Spin Crossover in 1D Fe-Indigo Coordination Polymers on Ag substratesSpin-crossover (SCO) compounds offer a route to switchable molecular functionality in reduced dimensions. However, one-dimensional (1D) SCO chains, which offer the possibility to study ligand fields…Ritam Chakraborty, Hongxiang Xu, Biao Yang et al.·Sep 2, 2026SaveLearn
IDMate: Finite-temperature error bounds for window-resolved self-consistent-field screeningWe formulate a finite-temperature residual test in IDMate that bounds window-resolved electronic errors without a spectral-gap assumption. For a fixed Hamiltonian and exact electron number, strong…Peng Kang, Da Wan, Shulin Bai et al.·Sep 2, 2026SaveLearn
Battery open-circuit voltage is not purely chemicalOpen-circuit-voltage (OCV) curves are commonly treated as intrinsic chemical properties of electrode materials. However, this view is incomplete. In ion-insertion batteries, OCV also depends on…Andrea Giudici, Christoph Pohl, Alberto Salvadori et al.·Sep 2, 2026SaveLearn
Physics-Informed Neural Network Surrogate for Oxygen Vacancy Dynamics in epitaxial SrTiO3 on Si memristors via Dynamic Spectral OptimizationPhysics-informed neural networks (PINNs) offer a promising framework for modeling semiconductor devices, yet standard architectures struggle with severe numerical stiffness and multiscale spatial…Rodion Podorozhny, Nikoleta Theodoropoulou, Jelena Tešić·Sep 2, 2026SaveLearn
Repairing PBE-Spurious Metallicity for HSE06-Level Screening of 2D Photocatalysts for Green Hydrogen ProductionSemilocal PBE calculations can remove viable photocatalysts before screening by labeling narrow-gap semiconductors as metals. We address this failure mode in the Computational 2D Materials Database…Ritam Chakraborty, Arpan Das·Sep 2, 2026SaveLearn
First Principle Analysis of the Magnetism and Electronic Structure of Fe2XSi (X=Ti, V)The electronic, magnetic, and mechanical properties of Fe2XSi, where X is titanium (Ti) and vanadium (V), are investigated using computational methods. Volume optimization reveals that the ground…Hanieh Kachooee, Cindy Kim, Jason Carbajal et al.·Sep 2, 2026SaveLearn
AlterSeeK-Path: Systematic construction of generalized band-structure paths for displaying altermagnetic spin splittingAltermagnetic materials exhibit spin splitting in their electronic band structures while maintaining zero net magnetization. However, conventional high-symmetry k-paths generally hide this splitting…Yujia Teng, Mesfin Eshete, Andrea Urru et al.·Sep 2, 2026SaveLearn