On-surface dehydrogenative lateral homo-coupling and aromatization of n-octane on Pt(111)Aliphatic hydrocarbons, such as normal alkanes, constitute a naturally abundant source of carbon atoms. Of special interest is the formation of cyclic and aromatic products from aliphatic reactants.…D. Arribas, E. Tosi, V. Villalobos-Vilda et al.·Jun 18, 2026SaveLearn
On-the-Fly Machine-Learned Force Fields for High-Fidelity Polymer Glass Transition SimulationsPredicting polymer glass transition temperatures (Tg) with first-principles fidelity has long remained out of reach, as cooling multi-thousand-atom systems over a broad temperature range at…Ashutosh Srivastava, Sakshi Agarwal, Shivank Shukla et al.·Jun 18, 2026SaveLearn
Direct spatiotemporal imaging of carriers reveals a long-lived bulk photovoltaic mechanismThe bulk photovoltaic effect (BPVE), a manifestation of broken centrosymmetry, has attracted interest as a probe of the symmetry and quantum geometry of materials, and for use in photovoltaic and…Saptam Ganguly, Sebin Varghese, Aaron M. Schankler et al.·Jun 18, 2026SaveLearn
Origin of circular and triangular pores in electron-irradiated hexagonal boron nitrideFor nearly two decades, it has been known that electron irradiation of hexagonal boron nitride (hBN) in a transmission electron microscope leads to the formation of triangular pores. This has been…Umair Javed, Manuel Langle, Vladimir Zobac et al.·Jun 18, 2026SaveLearn
Overcoming Labelled Data Scarcity for Defect Classification in Scanning Tunneling MicroscopyScanning tunnelling microscopy (STM) is a powerful technique for imaging surfaces with atomic resolution, providing insight into physical and chemical processes at the level of single atoms and…Nikola L. Kolev, Max Trouton, Filippo Federici Canova et al.·Jun 18, 2026SaveLearn
Four regimes of primary radiation damage in tungstenWe observe for the first time in silico the transition to a linear regime in the primary damage production in tungsten. As the critical plasma-facing material in fusion reactors, radiation damage in…Jesper Byggmästar, Ville-Markus Yli-Suutala, Aslak Fellman et al.·Jun 18, 2026SaveLearn
Coordination-Sensitive Nanoscale Analysis of Defect-Driven Phase Transformation in Si-Doped (AlXGa1-X)2O3Defect-driven phase instability critically influences the structural reliability of ultrawide bandgap oxides, yet direct nanoscale metrics linking local chemistry to structural transformation remain…Shaon Das, Jith Sarker, Christopher Chae et al.·Jun 17, 2026SaveLearn
Charge-state control of carbon-related optical absorption in AlNSub-bandgap optical absorption in AlN between 2 eV and 4 eV is widely observed, but its microscopic origin remains contested. Using photo-induced electron paramagnetic resonance (photo-EPR) and…Helen C. Robinson, Daniil Danilin, Md Shafiqul Islam Mollik et al.·Jun 17, 2026SaveLearn
Deposition and Growth of the AlCoCuFeNi High-Entropy Alloy Thin Film: Molecular Dynamics SimulationThe growth of a thin film of a high-entropy AlCoCuFeNi alloy on a silicon (100) substrate was studied using molecular dynamics modeling. The simulation was carried out using the embedded atom model…Oleksandr I. Kushnerov, Valerij F. Bashev, Sergey I. Ryabtsev·Jun 17, 2026SaveLearn
Spin point group symmetry and classification of non-relativistic spin splitting in non-collinear magnetic structures: Identification of high-order spin splitting types (l=5,7, and 9)A comprehensive study of the possible types of non-relativistic spin splitting of electronic bands in coplanar and non-coplanar magnetic structures is presented on the basis of spin-group theory.…Luis Elcoro, Jesus Etxebarria, J. Manuel Perez-Mato et al.·Jun 17, 2026SaveLearn
AdsMind: A Physics-Grounded Multi-Agent System for Self-Correcting Discovery of Adsorption Configurations on Heterogeneous Catalyst SurfacesIdentifying the lowest-energy surface-adsorbate configuration is critical for modeling heterogeneous catalysis, yet exhaustive exploration with ab initio calculations is computationally prohibitive.…Zongmin Zhang, Yuyang Lou, Bowen Zhang et al.·Jun 17, 2026SaveLearn
Controllable Growth and Characterization of α- and β-phase MnSe by Chemical Vapor DepositionManganese selenide (MnSe) is a promising air-stable two-dimensional magnetic semiconductor for which theory predicts robust ferromagnetism in monolayers with Curie temperatures approaching 250 K.…Jennifer E. DeMell, Elias Kallon, Michael Pedowitz et al.·Jun 17, 2026SaveLearn
Generalized deformation potential and machine-learning approaches for electron-phonon coupling and thermoelectric transport in semiconductorsThe ability to compute electron-phonon coupling from first principles, using density functional perturbation theory and interpolation techniques, has enabled predictive calculations of electronic…Ransell D'Souza, Ivana Savic·Jun 17, 2026SaveLearn
Projected altermagnetism by symmetry reduction at surfaces and in thin filmsAltermagnets are a newly identified class of magnetic materials that combine vanishing net magnetization within the unit cell with spin-split electronic states. Their theoretical description relies…Sopheak Sorn, Charanpreet Singh, Lukasz Plucinski et al.·Jun 17, 2026SaveLearn
Spin-orbit coupling renormalization of the natural optical activity of Pb5Ge3O11 from first-principlesWe present a first-principles study of the natural optical activity of the gyroelectric Pb5Ge3O11 crystal, explicitly accounting for spin-orbit coupling (SOC) effects. We derive a new…Asier Zabalo, Massimiliano Stengel, Eric Bousquet·Jun 17, 2026SaveLearn
Self-Aligned Metallic-Semiconducting Phosphorus Nanoarrays Driven by Facet EngineeringTwo-dimensional (2D) materials often require specific substrate terminations for epitaxial stabilization, yet the search for suitable templates has largely focused on low-index metal surfaces, which…M. Bassotti, M. Tallarida, J. Dai et al.·Jun 17, 2026SaveLearn
First-Principles Study of Novel Lead-Free Double Perovskite eta2SnGeX6 (eta = K, Rb; X = Cl, Br, I) for thermomechanical, optoelectronic and outstanding thermoelectric applicationsIn this study, the structural, mechanical, electronic, optical, and thermoelectric properties of the novel lead-free halide double perovskite series beta2SnGeX6 (beta = K, Rb; X = Cl, Br, I) are…Jubair Hossan Abir, Tauhidur Rahman, S. S. B. Pallab et al.·Jun 17, 2026SaveLearn
Solution gate control of shallow silicon vacancy charge states in diamondSilicon-vacancy (SiV) centers in diamond combine near-infrared emission with solid-state robustness, but their performance hinges on isolating favorable defect charge states. We demonstrate static…Charlie Pattinson, Daniel J. McCloskey, Nikolai Dontschuk et al.·Jun 17, 2026SaveLearn
Role of Local Structural Variation in X-ray Photoelectron Spectrum of Silicon Oxide InterfacesWe show that the broad X-ray photoelectron lines of silicon oxide on silicon arise from a continuous statistical distribution of core-level binding energies. Statistical simulations spanning…Mikael Santonen, Sari Granroth, Johanna Laaksonen et al.·Jun 17, 2026SaveLearn
Lattice Matching Dictates the Growth Mode and Quality of Deuterium Crystallization in Confined Spherical ShellsCryogenic hydrogen isotope fuel layers with high structural integrity and atomic-scale smoothness are prerequisites for symmetric implosion and ignition in inertial confinement fusion (ICF). Using…Peng Bi, Yu-Shen Wan, Wei Zhang et al.·Jun 17, 2026SaveLearn
Stress-triggered atomic explosion of trapped hydrogen initiates crack nucleationHydrogen embrittlement (HE) has persisted for more than a century as one of the most intractable problems in materials science. The prevailing view1 that diffusive H governs embrittlement has…Liang Gao, Thomas Schwarz-Selinger, Martin Balden et al.·Jun 17, 2026SaveLearn
Ultrafast optical route to coupled ferroelectric and altermagnetic switchingExploring novel magnetoelectric coupling mechanisms to achieve control of ferroelectric polarization and magnetism is highly significant for both fundamental science and electronic device…Yuhao Gu, Yu-Hui Song, Peng-Jie Guo et al.·Jun 17, 2026SaveLearn
Bias in Universal Machine-Learned Interatomic Potentials and its Effects on Fine-TuningUniversal machine learned interatomic potentials (uMLIPs) embody a growing area of interest due to their transferability across the periodic table, displaying an error of about 0.6 kcal/mol against…Nicolas Wong, Julia H. Yang·Jun 17, 2026SaveLearn
Optimizing spin-based terahertz emission from magnetic heterostructuresTerahertz radiation pulses can be generated efficiently through femtosecond laser excitation of a ferromagnetic/nonmagnetic heterostructure, wherein an ultrafast laser-induced spin current results in…Francesco Foggetti, Francesco Cosco, Peter M. Oppeneer et al.·Jun 17, 2026SaveLearn
Machine Learning Guided Polymorph Selection in Molecular Beam Epitaxy of In2Se3Indium selenide (In2Se3), a layered chalcogenide with multiple polymorphs, is a promising material for optoelectronic and ferroelectric applications. However, achieving polymorph-pure thin films…Ryan Trice, Mingyu Yu, Eric Welp et al.·Jun 17, 2026SaveLearn