Local electronic structure and dynamics of hydrogen in CeO2The local electronic states of muon (Mu) as an isotope of hydrogen (H) in high-quality single-crystalline ceria (CeO2) are investigated using muon spin rotation/relaxation (μSR) and…A. Koda, T. U. Ito, M. Hiraishi et al.·Jun 8, 2026SaveLearn
Unravelling the Role of Stacking Disorder on the Optoelectronic Properties of Zn3P2Zinc phosphide (Zn3P2) is a promising photovoltaic absorber for thin-film and flexible solar cells due to its earth-abundant composition and favourable optoelectronic properties. Recent advances in…Francesco Salutari, Nico Kawashima, Aidas Urbonavicius et al.·Jun 8, 2026SaveLearn
The high K anomaly in ScAlN explainedThe integration of scandium aluminum nitride (ScAlN) into functional heterostructures has pushed semiconductor device physics into an extreme piezoelectric regime. Accurately determining the…Ilan Shalish·Jun 8, 2026SaveLearn
Stress field modification near linear complexions increases the effective obstacle size and strengthening effectLinear complexions are stable defect states that form along dislocations and recent experiments have demonstrated strengthening effects exceeding classical precipitation hardening predictions,…Zhengyu Zhang, Daniel S. Gianola, Timothy J. Rupert·Jun 8, 2026SaveLearn
Theory of orientation averaging in X-ray spectroscopies: understanding polarization dependence in a Cartesian tensor approachX-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) are powerful probes of electronic structure owing to their chemical and orbital selectivity. For powder samples,…Sihan Zhang, Oana Bunău, Marius Retegan et al.·Jun 8, 2026SaveLearn
Thermal Decoherence and Population Transfer of MeV Channeling Electrons in DiamondChanneling radiation from MeV-regime electrons is governed by transitions between quantized transverse bound states, but experimental spectra are strongly modified by thermal diffuse scattering. To…Tadas Paulauskas·Jun 8, 2026SaveLearn
Interactive Analysis of Static, Dynamic, and Crystalline SDTrimSP Simulations: Application to Nitrogen Ion Implantation into VanadiumSDTrimSP is a widely used Monte Carlo simulation code based on the Binary Collision Approximation (BCA) for modeling ion implantation and ion-solid interaction processes. While an established…Miroslav Lebeda, Jan Drahokoupil, Vojtěch Smola et al.·Jun 8, 2026SaveLearn
A large-scale nanocrystal database with aligned synthesis and properties enabling generative inverse designThe synthesis of nanocrystals has been highly dependent on trial-and-error, due to the complex correlation between synthesis parameters and physicochemical properties. Although deep learning offers a…Kai Gu, Yingping Liang, Senliang Peng et al.·Jun 8, 2026SaveLearn
Data-model Coevolution as the Architectural Principle for AI-Native Materials DatabasesAI-native approaches are reshaping computational materials discovery into iterative data-model coevolution cycles. However, most existing materials databases remain fundamentally data-centric, where…Fengyu Xie, Ruoyu Wang, Taoyuze Lv et al.·Jun 8, 2026SaveLearn
Insights into CO dimerization at electrified Cu interfaces from large-scale machine learning simulationsCatalysis at solid-liquid interfaces underpins many energy technologies, yet ab initio simulations that capture interfacial dynamics remain prohibitively expensive. Here we introduce Open Catalyst…Sushree Jagriti Sahoo, Mikael Maraschin, Joel B Varley et al.·Jun 8, 2026SaveLearn
Geometric Analysis of Magnetic Labyrinthine Stripe Evolution via Deep Learning SegmentationLabyrinthine stripe patterns are common in many physical systems, yet their lack of long-range order makes quantitative characterization challenging. We investigate the evolution of such patterns in…Vinícius Yu Okubo, Kotaro Shimizu, B. S. Shivaram et al.·Jun 8, 2026SaveLearn
Duality of Wave Modulation and Nanotwinning in Ni-Mn-Ga Martensite via Long-Period Commensurate StatesStructural modulation is a key ingredient behind the extraordinary (magneto)elastic response of Ni-Mn-Ga martensite, yet its link to fine microstructural features and twin-boundary supermobility…P. Veřtát, M. Zelený, A. Sozinov et al.·Jun 8, 2026SaveLearn
Lattice Parameters and Bulk Modulus of SrTi1-xMnxO3 Perovskites: A Comparison of Exchange-Correlation Functionals with Experimental ValidationWe assessed four exchange-correlation functionals (LDA CA-PZ, GGA parametrized by PBE, PBEsol, and WC) in predicting the lattice parameters of SrTi1-xMnxO3…Miroslav Lebeda, Jan Drahokoupil, Stanislav Kamba et al.·Jun 8, 2026SaveLearn
Colossal magneto-excitonic effects in 2D van der Waals magnetic semiconductor CrSBr2D magnetic semiconductors, which intrinsically couple a rich landscape of magnetic orders with tightly bound electron-hole pairs (excitons), present an exciting platform to investigate the interplay…R. Komar, M. Goryca, A. Łopion et al.·Jun 8, 2026SaveLearn
Chiral Surface PhononsWe use symmetry arguments combined with density functional theory to demonstrate that surfaces of centrosymmetric crystalline materials host surface phonons that are chiral. As model systems, we…Mike Pols, Nicola A. Spaldin·Jun 7, 2026SaveLearn
Chiral-Angle-Controlled Altermagnetic Spin Splitting in NanotubesAltermagnets exhibit momentum-dependent spin splitting despite having zero net magnetization. Here, we show that rolling a two-dimensional (2D) d-wave altermagnet into a nanotube transforms this…Ersoy Sasioglu, Tom. G. Saunderson, Börge Göbel et al.·Jun 7, 2026SaveLearn
Information Entropy Based Crystal Structure Prediction of Chemically Disordered Alloys via Graph Convolutional Neural NetworksThe phase prediction of chemically disordered alloys poses a significant computational challenge due to the combinatorial complexity of such materials. The high-throughput compositional exploration…Suman Chabri, Gautam Anand·Jun 7, 2026SaveLearn
Nonperturbative isotope effect on light-matter interaction in boron arsenideThe interaction of light and matter under strong isotope disorder gives rise to unconventional physics that goes beyond the quantum perturbation theory. In boron arsenide, the large mass difference…Huan Wu·Jun 7, 2026SaveLearn
Divergent Coherent Phonon Responses Across the Metal-Insulator CrossoverUltrafast laser control of material properties hinges on understanding light-matter interactions. We use two experimentally accessible response functions, laser fluence induced phonon softening and…Felix Hoff, Timo Veslin, Tim Bartsch et al.·Jun 7, 2026SaveLearn
V-Doped Niobate Nanosheets for Enhanced Photocatalytic ActivityV-doped [Ca2Nb3-xVxO10]- (x = 0, 0.15, 0.3, 0.6, 0.75) nanosheets were produced by solid state reaction followed by protonation and exfoliation by tetrabutylammonium ions. 2D…M. Tuğrul Avcu, Uğur Ünal·Jun 7, 2026SaveLearn
Dimensionality-Driven Charge Stabilization of Group-IV Color Centers in Diamond Ultrathin FilmsNeutral group-IV vacancy (XV, X = Si, Ge, Sn, and Pb) centers in diamond are emerging solid-state spin-photon interfaces because of their favorable spin coherence and inversion symmetry-protected…Jijun Huang, Bing Huang, Song Li·Jun 7, 2026SaveLearn
First-Principles Insights into Surface and Ligand Effects in Stoichiometric HgTe Quantum DotsHgTe quantum dots are promising mid-infrared nanomaterials owing to their exceptional bandgap tunability, yet their electronic structure is strongly influenced by surface coordination and ligand…Raagya Arora, Patrick J. Lohr, Dibyajyoti Ghosh et al.·Jun 7, 2026SaveLearn
Thermal Processing Limits in Oxide-Channel Ferroelectric Field Effect TransistorsIn this work, we report a systematic study of the impact of high-temperature post-capping thermal annealing on the memory characteristics of Oxide-semiconductor channel ferroelectric field-effect…Lance Fernandes, Yu-Hsin Kuo, Chengyang Zhang et al.·Jun 7, 2026SaveLearn
Multi-fidelity Machine Learning Interatomic Potentials for Charged Point DefectsMachine learning interatomic potentials (MLIPs) can now reproduce the energy, forces and stresses of bulk materials with high accuracy compared to first-principles calculations. The description of…Xinwei Wang, Irea Mosquera-Lois, Aron Walsh·Jun 7, 2026SaveLearn
Ligand Mediated Magnetic Coupling Across Metamagnetic Transitions in CrPS4Chromium thiophosphate (CrPS4) is a long-known material: a layered semiconducting antiferromagnet. Its recently discovered gate-tunable metamagnetic phase transitions, the remarkable positive and…Giuseppe Buccoliero, Rachel Nickel, Roberto Sant et al.·Jun 7, 2026SaveLearn