Transition-Metal Tailored Ga2O2 Monolayer: From Room-Temperature Gas Sensing to Chemical ScavengingPristine Ga2O2 monolayers suffer from poor sensitivity and weak molecular capture, limiting their application in toxic gas detection and environmental detoxification. Here, we employ…Afreen Anamul Haque, Aniket Singha·Jul 2, 2026SaveLearn
Quantifying angular momentum of coherently driven circular phononsThe use of intense terahertz (THz) pulses to manipulate low-energy excitations offers a powerful approach for ultrafast control of electronic and magnetic properties in materials. Theory suggests…Roman Mankowsky, Serhane Zerdane, Shih-Wen Huang et al.·Jul 2, 2026SaveLearn
Density functional study of native point defects in CaOWe investigate the structural, electronic, and optical properties of native point defects in CaO using first-principles density-functional calculations. Oxygen vacancies are favored under O-poor…Yunhwa Jo, Minseok Choi·Jul 2, 2026SaveLearn
Predicting Novel Stable Materials for Experimental SynthesisMachine-learning-accelerated materials discovery has yielded large numbers of computationally stable compounds, yet many remain experimentally unrealized, underscoring a persistent gap between…Yuqi An, Sihong Zhu, Joseph Montoya et al.·Jul 2, 2026SaveLearn
Many-body benchmarking of DFT local-registry energetics in bilayer InSeDensity functional theory (DFT) is widely used to model twisted bilayers, but the accuracy of the local stacking energetics underlying such models remains uncertain. Here, we benchmark the…Jeonghwan Ahn, Abdulgani Annaberdiyev, Jovan Nelson et al.·Jul 2, 2026SaveLearn
Intrinsically low thermal conductivity of stoichiometric lithium niobate:Experimental measurement and microscopic originWith the rapid development of integrated electro-optic and nonlinear optical devices based on lithium niobate (LiNbO3, LN), thermal management is becoming a critical area of focus. However,…Wenjiang Zhou, Fuwei Yang, Yuxi Wang et al.·Jul 2, 2026SaveLearn
Phase-selective orbital-charge conversion in MoTe2Two-dimensional transition metal dichalcogenides (TMDs) have emerged as promising materials for spin--orbitronics owing to their strong spin--orbit coupling and rich electronic phases. However, their…J. L. Costa, E. Santos, G. R. Gallo et al.·Jul 2, 2026SaveLearn
ChemGraph-XANES: An Agentic Framework for XANES Simulation and CurationComputational X-ray absorption near-edge structure (XANES) is widely used to interpret local coordination environments, oxidation states, and electronic structure, but large computational campaigns…Vitor F. Grizzi, Thang Duc Pham, Luke N. Pretzie et al.·Jul 2, 2026SaveLearn
Metadynamics for Vacancy Dynamics in CrystalsWe propose a metadynamics-based (MetaD-based) approach to construct the free energy surface (FES) for vacancy dynamics in crystals. In this approach, the vacancy FES can be constructed without…Kazuaki Toyoura, Shunya Yamada·Jul 2, 2026SaveLearn
PolyRapid: Automated High-Throughput Screening of Polymers Using a Computational WorkflowHigh-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small…Lois Smith, Samuel Ericson, Vittoria Fantauzzo et al.·Jul 2, 2026SaveLearn
Atomistic Machine Learning with Irreducible Cartesian Natural TensorsAtomistic machine learning is a powerful tool for accurate and efficient investigation of material behavior at the atomic scale. While attempts have been made to construct models directly within…Qun Chen, A. S. L. Subrahmanyam Pattamatta, Boyu Wang et al.·Jul 2, 2026SaveLearn
Vitriflow: calibrated amorphous structure ensembles from melt-quench simulationMany structure-property relations in amorphous materials are encoded not only in the mean structure, but in the prevalence, correlations and spatial organisation of minority environments across…Jonathon Cottom, Robin Delhomme, Emilia Olsson·Jul 1, 2026SaveLearn
Microscopic origins of inertial magnetization dynamicsUltrafast experiments have uncovered inertial magnetization dynamics in ferromagnets, but their microscopic origin remains elusive. Using a non-Markovian quantum master equation we show that inertial…Caleb Webb, Ling Gan, Shufeng Zhang·Jul 1, 2026SaveLearn
Observation of Flat Bands in Type-II Weyl Semimetal TaRhTe4Flat bands have been theoretically predicted for decades but have only recently been realized in quantum materials such as magic-angle twisted bilayer graphene, kagome and Lieb lattices, and…Harry Rankin, Tyler J. Slade, Benjamin Schrunk et al.·Jul 1, 2026SaveLearn
Electric-field effects on defect migration energetics in GaNA predictive understanding of defect transport in GaN under operating electric fields is critical for assessing device reliability in high-power and radiation environments. In this work, a ReaxFF…Farshid Reza, Hamdy Arkoub, Alexander S. Hauck et al.·Jul 1, 2026SaveLearn
Topological Hall effect due to electron-skyrmion scatteringElectron scattering from chiral spin textures such as skyrmions is fundamental to the understanding of transport in more complex systems, including skyrmion crystals. Most of the previous studies…Arijit Mandal, Hareram Swain, B. R. K. Nanda et al.·Jul 1, 2026SaveLearn
Diamond Diode for Extreme Venus EnvironmentsA diamond Schottky PIN diode (SPIND) with the highest reported current density to date of ~116 kA/cm2 is demonstrated carrying a total current of ~1.3 A through a 50 micron wide pseudo-vertical diode…Harshad Surdi, Gabriel Munro-Ludders, Mohamadali Malakoutian et al.·Jul 1, 2026SaveLearn
Effect of radially heterogeneous band gap collapse on formation of swift heavy ion tracks in Al2O3We estimate the effects of radial heterogeneity in the collapse of the electronic band gap on the damage in Al2O3 after impact of a swift heavy ion decelerated in the electronic stopping regime. The…Roman Voronkov, Danil Zainutdinov, Nikita Medvedev et al.·Jul 1, 2026SaveLearn
Complex crystal structure prediction using ML-enhanced multi-minima iterative genetic algorithmCurrent machine learning (ML) approaches for materials discovery rely heavily on known structural databases, limiting their ability to identify entirely novel structure types. In this work, we…Ling Tang, Weiyi Xia, Tyler J. Slade et al.·Jul 1, 2026SaveLearn
Geometry-Driven Magnetoelectric Coupling in Two-Dimensional Compensated FerrimagnetsThe magnetoelectric coupling in compensated magnets enables stray-field-free manipulation of spin-splitting, holding great promise for spintronics, but inherently hindered by the symmetry mismatch…Peibo Xu, Yixuan Che, Haifeng Lv et al.·Jul 1, 2026SaveLearn
Substrate-dependent electrical transport in individual single-walled carbon nanotubes grown across SiO2 and hexagonal boron nitrideThe electronic transport properties of carbon nanotubes (CNTs) are strongly affected by their surrounding environment, making the underlying substrate a critical factor for device performance. Here,…Yuanjia Liu, Taiki Inoue, Yoshihiro Kobayashi·Jul 1, 2026SaveLearn
First-principles calculations of spin-split bands in chiral hybrid organic-inorganic perovskites (R/S-PEA)PbI3 and (R/S-NEA)PbI3Chiral hybrid organic-inorganic perovskites provide a promising platform for investigating the physics of chirality-driven spin-split bands because they combine robust molecular chirality with strong…Tetsuya Furukawa, Kazushi Nakano, Youta Suzuki et al.·Jul 1, 2026SaveLearn
Strengthening and interface-mediated plastic co-deformation in an ultrafine Cr-Ni eutectic: A nanomechanical investigationUltrafine eutectic heterostructures provide a stringent test of plasticity in high-strength materials, where deformation must be accommodated through interfaces and strain gradients. Room temperature…Arkajit Ghosh, Mustafa Tobah, Jianing Zhou et al.·Jul 1, 2026SaveLearn
Two-dimensional vertically polarized Hg3AsSe4I monolayer for efficient photocatalytic water-splitting: promoting carrier separation by intrinsic electric field and Rashba effectEfficient separation of photo-excited electron-hole pairs is essential for developing the high performance photocatalysts towards light-driven water-splitting applications. To this end, pho…Xinfeng Chen, Wenchao Shan, Fengfeng Ye et al.·Jul 1, 2026SaveLearn
Vanadium superconducting microwave resonators on silicon wafersUnderstanding the correlation between material properties and microwave losses in superconducting films is a crucial subject for developing low-loss materials for quantum circuits. We focus on…Y. Fujita, Y. Urade, Y. Hibino et al.·Jul 1, 2026SaveLearn