Molecular dynamics with a first-principles-validated universal machine-learning potential reveals dynamic elementary processes of growth-related adspecies on GaN(0001)Atomic-scale understanding of the surface elementary processes in metalorganic vapor phase epitaxy (MOVPE) of GaN has so far relied on static density-functional-theory (DFT) energetics and on…Yoshito Takaesu, Akira Kusaba, Junko Ishii et al.·Jul 26, 2026SaveLearn
Fe-doping-induced band structure modification and cryogenic phase stability in Cs2AgBiBr6 single crystalsDespite its promise as a lead-free alternative, the practical application of Cs2AgBiBr6 in optoelectronics is limited by its wide band gap and detrimental intrinsic defects. To overcome these…Yanan Li, Xuejiao Wu, Jidong Deng et al.·Jul 26, 2026SaveLearn
Tailoring the Frequency-Dependent Optical Response of Hematite through Mono- and Co-Doping: A First-Principles StudyUnderstanding the effects of doping on the crystal structure and optical properties of semiconductor materials is crucial for advancing next-generation semiconductor and photonic technologies.…Abdul Ahad Mamun, Muhammad Anisuzzaman Talukder·Jul 26, 2026SaveLearn
MatDiffract: A Material-Informed Automated Analysis Platform for X-ray Powder DiffractionHigh-throughput experimentation and self-driving laboratories are drastically accelerating materials discovery, yet automated interpretation of X-ray powder diffraction (XRPD) data remains a critical…Hongqing Wang, Mingwei Chen, Hongjie Luo et al.·Jul 26, 2026SaveLearn
From Materials Database to Materials Bank: Assetizing Data for AI Driven Materials InnovationDriven by high-throughput experimentation, computational modeling, and artificial intelligence (AI), materials data has expanded at an unprecedented rate. Conventional materials databases function…Chenyao Ma, Di Zhang, Weibo Gong et al.·Jul 26, 2026SaveLearn
Stoichiometric cluster learning for few-shot property prediction of multi-ionic integrated energetic materialsMulti-ionic materials pose a distinct representational challenge in machine learning-driven materials design. Different from single-molecule or composition-based materials, their properties arise…Ming-Yu Guo, Wei-Jia Zou, Yu Shang et al.·Jul 25, 2026SaveLearn
A DFT and Machine Learning-Assisted Study on the Lattice Thermal Conductivity of LiCdSb for Thermoelectric ApplicationsBy using first-principles density functional theory (DFT) and the Boltzmann transport equation, we have calculated the corresponding electronic and thermoelectric properties of LiCdSb. For…R. Zosiamliana, Lalhriat Zuala, N. T. Tien et al.·Jul 25, 2026SaveLearn
Imaging of van der Waals Materials via Standing-Wave Photoemission Microscopy: Depth-Resolved Electronic Structure of WS2Two-dimensional van der Waals materials promise electronic, optoelectronic, and quantum technologies, yet depth-resolved characterization remains challenging. Here, we demonstrate standing-wave…J. R. Paudel, R. Muzzio, M. E. Matzelle et al.·Jul 25, 2026SaveLearn
Hydrogen-Induced Sign Reversal in Magnetic Hysteresis Evolution of CoPd Alloys and Co/Pd MultilayersHydrogen absorption in magnetic thin film nanostructures can modulate their electronic, magnetic, and transport properties by modifying the electronic structure and lattice strain. However, the…S. S. Das, A. Gerber·Jul 25, 2026SaveLearn
Ferroelastic exciton splitting in hybrid perovskite nanowallsHybrid metal-halide perovskites are soft semiconductors in which electronic excitations are strongly influenced by lattice distortions and structural phase transitions. An important open question is…Afreen, J. Delgado-Alvarez, H. Krishna Mishra et al.·Jul 25, 2026SaveLearn
Uncertainty-quantified J-integral computation for quasicontinuum and finite element methodsThe J-integral is a fundamental concept in fracture mechanics, quantifying the energy release rate that drives crack propagation. While extensively implemented in finite element (FE) codes and…Sai Harshith Badi, Stephen M. Whalen, Ronald E. Miller et al.·Jul 25, 2026SaveLearn
Role of p-d Hybridization on Optical Properties of Chalcopyrite SemiconductorsDesigning quantum materials for coherent optical properties is a central agenda in quantum technology. Semiconductor quantum dots are an emerging approach for controlling coherent optical properties…Neunghee Han, Harang Kim, Minjae Kim et al.·Jul 25, 2026SaveLearn
AEcroscopyWave: Towards Self-Driving Characterization Platforms for Agentic AIThe characterization of electronic materials has traditionally been stratified into two distinct regimens: industry-scale automated systems to inspect materials for defects and ensure quality (such…Yongtao Liu, Jawad Chowdhury, Ganesh Narasimha et al.·Jul 25, 2026SaveLearn
Machine Learning Inference Limits of Routine Cement Characterization for CEM I Performance: Evidence From a Multi-Producer DatasetRoutine cement performance characterization provides continuous quality control data, but its information content for performance inference and transferability across independent producers remains…Marchellino Ghorayeb, Christiane Rößler, Horst-Michael Ludwig et al.·Jul 24, 2026SaveLearn
Reversible photo-switching optical functionality in two-dimensional mixed-halide hybrid perovskitesIon migration in halide perovskites is often associated with defects, irreversible processes, and structural instability, making them largely impractical for photo-switching applications. Here, we…Enamul Haque, Wenxin Mao, Javier Cerrillo·Jul 24, 2026SaveLearn
Mechanisms of Microstructural Evolution and Degradation in Aluminum under High-Damage IrradiationAluminum alloys are widely used in research reactor systems, yet the mechanisms governing irradiation-induced degradation remain poorly understood. Here we combine conventional cascade-overlap…Alhassan S. Issaka, Sadie Wicks, Vishal Yadav et al.·Jul 24, 2026SaveLearn
Magnetic proximity-induced non-relativistic valley polarizationThe magnetic proximity effect in van der Waals heterostructures exerts a significant impact on the properties of adjacent materials. Here, we propose van der Waals heterostructures composed of…Weifeng Xie, Yongqi Chen, Yiboyang Sun et al.·Jul 24, 2026SaveLearn
Charge-Density-Wave Phase Transitions in Monolayer 1T-TaS2 from Universal Machine Learning Molecular DynamicsCharge-density-wave (CDW) phases in 1T transition-metal dichalcogenides arise from strong electron-phonon coupling and accompanying lattice instabilities. Capturing their temperature-dependent…Valentina Nesterova, Tribhuwan Pandey, Tom Berlijn et al.·Jul 24, 2026SaveLearn
Hidden Truchet Architecture in Zinc p-HydroxybenzoateWe redetermine the structure of the disordered metal-organic framework Zn(hba) (hba2- = the dianion of 4-hydroxybenzoic acid). Using single-crystal X-ray diffraction measurements, we…Hunter J. Windsor, Guy Greenbaum, Tristan N. Dolling et al.·Jul 24, 2026SaveLearn
Unbiased Diffusion Monte Carlo for non local operatorsWe propose a new mathematically exact method for computing unbiased Diffusion Monte Carlo (DMC) estimates of non-local operators. We demonstrate that the current state-of- the-art technique, Forward…Carlos Rodriguez Perez, Valerio Olevano, Francesco Sottile et al.·Jul 24, 2026SaveLearn
SAGE-Net: Semantics-Augmented Geometric Encoder for Material Property PredictionReliable structure-property modeling is crucial for accelerating materials discovery, where crystal graphs and structure-derived crystallographic descriptions provide complementary geometric and…Guanghui Zhang, Yuxuan Yao, Kieran B. Spooner et al.·Jul 24, 2026SaveLearn
Composition Anisotropy Drives Large Bulk Photovoltaic Fields Along the Non-polar Vertical Direction in 2D Hybrid Perovskite FerroelectricsThe photovoltaic electric field of the bulk photovoltaic effect (BPE) reflects the intrinsic ability of ferroelectrics to separate photoexcited excitons into electrons and holes, and are essential…Yuzhong Hu, Andrii Shcherbakov, Jonathan Zerhoch et al.·Jul 24, 2026SaveLearn
From Amorphous to Amorphous-Crystalline Mixed-Phase Boron Nitride: Evolution of the Thermal and Elastic PropertiesAmorphous boron nitride (aBN) is a promising dielectric and protective coating, yet its nanoscale heat dissipation and elastic response remain poorly quantified. Here we synthesize a variety of BN…Jiaqi Yang, Thomas Souvignet, Onurcan Kaya et al.·Jul 24, 2026SaveLearn
Mechanical mapping of thin elastic films and living cells with spherical tip atomic force microscopy probes at large indentationsAn analytical model to quantify large indentation force curves acquired on elastic thin films and living cells with spherical tip Atomic Force Microscopy (AFM) probes is presented. The model accounts…Gabriel Gomila, Mauricio Cano, Beatriz Cantero et al.·Jul 24, 2026SaveLearn
Accelerating grain boundary modelling and simulation by automated pre-evaluation of the irreducible macroscopic representationA major challenge in the modelling and simulation of grain boundaries (GBs) is the conflict between the system size and computation capability, which inherently restricts the computationally…Wei Wan·Jul 24, 2026SaveLearn