Individual Vanadium Dopants Form Deep In-Gap States in Monolayer WS2Point defects in atomically thin materials have a strong impact on physical properties and those that induce in-gap states are advantageous for quantum information science and engineering (QISE).…Tianhui Zhu, Carlos A. Gonzalez, Shihao Tu et al.·Aug 16, 2026SaveLearn
Hydrogen (deuterium) dynamics and thermal stability in ion-irradiated platinum-hydride thin films synthesized at low temperatureHydrogen (H) and deuterium (D) interactions with transition metals play a central role in heterogeneous catalysis and hydrogen-related technologies. While H-Pt surface interactions have been…S. S. Das, T. Ozawa, Y. Komatsu et al.·Aug 16, 2026SaveLearn
Intrinsic Defects in Amorphous Optical Coatings of TiO2-doped GeO2 for Gravitational-wave DetectorsThe increased laser power of future gravitational-wave detectors will require mirror coatings with optical absorption below 0.1 ppm per mirror. TiO2-doped GeO2, currently the best high-index…K. Prasai, K. Lee, R. Bassiri et al.·Aug 15, 2026SaveLearn
What makes a useful molecular model of biochar? A community roadmapBiochars are disordered carbonaceous materials produced by biomass pyrolysis, with applications spanning soil amendment, water remediation, carbon storage, and functional materials. Although they…Valentina Sierra-Jimenez, Jonathan P. Mathews, Luca Bellucci et al.·Aug 15, 2026SaveLearn
Barium Hexaferrite Thin Films as a Scalable Magnetic-Insulator Platform for Proximity-Engineered SpintronicsRare-earth iron garnets, such as yttrium iron garnet (YIG) and thulium iron garnet (TmIG), are the benchmark magnetic insulators for spintronic and magnonic devices, but achieving usable…Shyam Sundar Poriah, Sanjana D. S., Agrim Sharma et al.·Aug 15, 2026SaveLearn
Claude-SpinDynamics: a cross-platform, dual-precision CPU/GPU micromagnetic simulator with native mumax3 script compatibilityQuantitative spintronics increasingly depends on a handful of GPU micromagnetic codes, all of which require NVIDIA hardware and single precision throughout, leaving researchers without such hardware…Chun-Yeol You, Jaeyong Cho·Aug 15, 2026SaveLearn
Linking Electronic Bonding and Short-range Order to Strength in α-Titanium Alloys: A First-Principles StudyThe development of accurate strength prediction models for titanium alloys is critical for advanced materials design. This study systematically examines how the mechanical properties of α-Ti are…Md Faiz Akhtar, Nilesh P. Gurao, Somnath Bhowmick·Aug 15, 2026SaveLearn
Broadband phonon-velocity suppression and a finite anisotropic crossover in twisted bilayer SnSeMoiré superlattices reshape lattice dynamics without altering chemical composition, yet how crystal anisotropy modifies this control remains unclear. We combine density-functional-theory…Peng Kang, Wei Yin, Da Wan et al.·Aug 15, 2026SaveLearn
DINO4DSTEM: A self-supervised framework for structural discovery in 4D-STEMNanodiffraction using 4D-STEM has become a key technique for quantitative nanoscale structural mapping in materials research, yet interpreting its high-dimensional datasets in structurally complex…Daniel Khaykelson, Lothar Houben, Boris Rybtchinski·Aug 15, 2026SaveLearn
Network Topology of Hafnia-Based Amorphous Optical Coatings by Grazing-Incidence X-ray Total Scattering and Atomic ModelingAmorphous hafnia-based films are promising optical-coating materials for cryogenic GW detectors, but their performance depends on how doping and annealing modify the atomic network. We combine…K. Prasai, B. LaBell, K. H. Lee et al.·Aug 15, 2026SaveLearn
Discovering Physically Interpretable Mathematical Expression for Predicting CO2 Adsorption in Metal-Organic Frameworks via Machine Learning-Symbolic RegressionThis work presents a machine learning-symbolic regression (ML-SR) strategy to develop a physically interpretable formula for predicting low pressure CO2 adsorption capacity in hypothetical…Yimin Shao, Shengluo Ma, Shenghong Ju et al.·Aug 15, 2026SaveLearn
Probing three-dimensional structures of complex colloidal quantum dots at the single-atomic levelColloidal quantum dots (QDs) are promising optoelectronic materials due to their size-tunable properties, yet their three-dimensional (3D) quantum confinement makes electronic states highly sensitive…Qikai Wu, Meng Pei, Jiancheng Zhang et al.·Aug 15, 2026SaveLearn
Paraexciton Excitation in Cu2O under Laguerre--Gaussian IlluminationIn Cu2O the lowest yellow exciton, the Γ2+ paraexciton, is optically inaccessible in conventional spectroscopy because transitions to this state are forbidden in both electric-dipole and…Nguyen Que Huong, David W. Facemyer·Aug 14, 2026SaveLearn
Data-Efficient Construction of Material-Specific Machine-Learning Interatomic Potentials from Ab Initio Molecular Dynamics TrajectoriesPretrained machine-learning interatomic potentials, so-called universal or foundation models offer an appealing starting point for atomistic simulations, but their accuracy for material-specific…Jonas Hänseroth, Christian Dreßler·Aug 14, 2026SaveLearn
Higher-order nonadiabaticity governs the temperature dependence of the phonon spectrumNonadiabatic effects determine the frequency and linewidth of coupled phonon modes, shape of Kohn anomalies and have important implications on many material properties. State-of-the-art ab-initio…Nina Girotto Erhardt, Samuel Poncé·Aug 14, 2026SaveLearn
Coherent Phonon Blocking in SuperlatticesAt cryogenic temperatures, phonons become one of the dominant energy carriers and thus can strongly influence the performance of electronic and sensing devices. In this work, we present a…Anil Erol, Xiang Hua, Kirby Myers et al.·Aug 14, 2026SaveLearn
When do machine-learned exchange-correlation improvements inherit into density-functional tight binding?Machine-learned exchange-correlation functionals correct band gaps at near-semilocal cost, while density-functional tight binding reaches the 103-106-atom regime; combining them assumes that a…Can Polat, Mustafa Kurban, Erchin Serpedin et al.·Aug 14, 2026SaveLearn
Universal Thermodynamic Interatomic Potentials for Crystalline MaterialsFree energies govern solid-state phase stability, yet computational materials discovery still relies largely on ground-state energies because free energy calculations require ensemble averages. We…Juno Nam, Bowen Deng, Xiaochen Du et al.·Aug 14, 2026SaveLearn
Unraveling the Roles of Shallow, Deep and Auger Trapping in Charge Carrier Recombination in Triple-Cation PerovskitesUnderstanding charge-carrier recombination in metal halide perovskites is essential for accurately identifying the factors limiting solar cell efficiency, yet it remains challenging due to the…Jitendra Kumar, Thomas Kirchartz, Alexandr Marunchenko et al.·Aug 14, 2026SaveLearn
Orbital Hall Effect in Weyl Semimetals from quantum geometric band interferenceOrbital angular momentum (OAM) transport in solids, prominently manifested in the orbital Hall effect, has emerged as a fundamental phenomenon that can decisively exceed its spin-based counterparts.…Chiara Pacella, Maximilian Ünzelmann, Ahmed Osman et al.·Aug 14, 2026SaveLearn
Pressure-driven structural phase transition unlocks multifunctionality in KMgX (X = P, As, Sb, and Bi) compounds: A first-principles studyThe search for materials with multifunctional properties has attracted significant attention due to their potential applications in various energy-related devices. Pressure-induced phase transitions…Chetna Saini, Neha Sadanandan, Tashi Nautiyal et al.·Aug 14, 2026SaveLearn
Efficient simulation of second-order phase transitions in quantum anharmonic materialsWhen a crystal undergoes a second-order structural phase transition, such as in ferroelectrics, Peierls, and charge-density waves, the diverging fluctuations of the order parameter lead to the break-…Andrea Baldanza, Lorenzo Monacelli·Aug 14, 2026SaveLearn
Dispersive-phonon-driven room-temperature Ni1+-Ni2+ polaron hopping in spin-charge coupled rutile niobateUnderstanding how lattice dynamics mediate polaron hopping is essential for designing multifunctional correlated oxides. Here, we demonstrate room-temperature dispersive phonon excitations and…Gourab Roy, Mohit Kumar, Sayan Ghosh et al.·Aug 14, 2026SaveLearn
Microscopic investigation of spin dynamics in the single-chain magnet Sr4Mn2CoO9One-dimensional single-chain magnets offer a unique platform for studying the interplay of crystal-field effects, exchange interactions, and lattice dynamics. Here, we investigate spin excitations in…G. Roy, S. Ghosh, M. Kumar et al.·Aug 14, 2026SaveLearn
Probing intrinsic magnetic phases in low-dimensional nearly twin-free NiPS3 single crystalsWe report the intrinsic thermal and magnetic properties of the low-dimensional van der Waals (vdW) antiferromagnet NiPS3 and explore its emergent magnetic phases by controlling crystallographic…Yeochan An, Heejun Yang, Sung Jin Park et al.·Aug 14, 2026SaveLearn