Dataset-aware entropy-maximized active learning for machine-learned interatomic potentialsWe present an active learning framework for efficiently generating training data for machine-learned interatomic potentials (MLIPs). The method combines local entropy-driven molecular dynamics with…Meiyan Wang, Rishi Rao, Li Zhu·May 19, 2026SaveLearn
Lattice thermal conductivity decomposition: Peierls vs. non-Peierls contributionsThe Green-Kubo lattice thermal conductivity computed using the full classical heat current of a crystalline solid is compared with results obtained from the quadratic component of the heat current…Andrey Pereverzev·May 19, 2026SaveLearn
Spin polarization enhancement in a single-layer Bi(1-x)Sb(x) alloy on Ag(111) via isovalent substitutionCo-adsorption of Bi and Sb on Ag(111) at room temperature yields a single-layer Bi(1-x)Sb(x) alloy with a rectangular 3xsqrt(3) structure containing four atoms per unit cell (2/3 ML total coverage)…Javier D. Fuhr, Polina M. Sheverdyaeva, Paolo Moras et al.·May 19, 2026SaveLearn
Coherent terahertz magnon-phonon three-wave mixing in a layered antiferromagnetThe coherent nonlinear dynamics between collective excitations, such as magnons and phonons, drive emergent phenomena in quantum materials, yet their direct observation remains a central challenge.…Liangyue Li, Na Wu, Zhengwang Lin et al.·May 19, 2026SaveLearn
Geometry-Dependent Crack Interaction and Toughening in GrapheneThe interaction between neighboring cracks has been shown to strongly influence the fracture behavior of graphene. While previous studies focused primarily on crack spacing, the role of crack width…Suyeong Jin, Jung-Wuk Hong, Alexandre F. Fonseca·May 19, 2026SaveLearn
Mesoscale Domain Evolution Mechanism during Alternating Current (AC) Poling of Relaxor FerroelectricsFerroelectric domain variants that are energetically equivalent are expected to remain preserved during polarization reversal under a symmetry-preserving electric field. However, recent experiments…Yuan-Jie Sun, Bo Wang, Long-Qing Chen·May 19, 2026SaveLearn
Adaptive Slater Koster Parameters: Crossing Oxidation States with Density Functional Tight BindingWe propose to adapt the confined pseudo-atomic orbitals underpinning the precalculated Slater-Koster (SK) interaction tables in Density Functional Tight Binding (DFTB) to local atomic environments.…Yihua Song, Artem Samtsevych, Anton Beiersdorfer et al.·May 19, 2026SaveLearn
Realization of a parity-violating antiferromagnetic state in LaMnSiSpontaneous symmetry breaking underlies functional electronic phenomena in quantum materials. Breaking space-inversion (P) or time-reversal (T) symmetry can generate…Takuma Iwata, K. Shiraishi, T. Aoyama et al.·May 19, 2026SaveLearn
Partially reactive force field for the UiO-66 metal-organic frameworkUiO-66 is the most widely studied metal-organic framework (MOF), on account of its structural tunability given by its capacity of sustaining high amounts of point defects in its structure. Its…Akanksha Nawani, Rocio Semino·May 19, 2026SaveLearn
Building a Regional Data-Centric Materials Science Ecosystem for Processing-Rich Materials Innovation in the Great PlainsData-centric materials science is changing how materials are discovered, optimized, manufactured, and qualified, yet many deployment-limiting materials problems still depend on experimental,…D. -M. Mei, K. Acharya, C. M. Adhikari et al.·May 19, 2026SaveLearn
Direct Simulation of LiNi0.8Mn0.1Co0.1O2 Transport Properties Using an Efficient and Accurate Machine Learning PotentialThe rate capability of layered lithium nickel manganese cobalt oxide (NMC) cathode materials plays a decisive role in high-power applications such as fast charging, necessitating a detailed…Jian He, Constantijn H. J. A. van de Wetering, Rolande W. Nolsen et al.·May 19, 2026SaveLearn
G0W0@HF and BSE methods in periodic systems from Hartree-Fock theory: gaussian orbital and density fitting approachThe GW method for calculating quasi-particle energies of solids commonly begin from a DFT Hamiltonian and Kohn-Sham orbitals in a plane wave basis. Screening of the coulomb interaction is…Charles H. Patterson·May 19, 2026SaveLearn
Impacts of annealing on structural and photophysical properties of zinc phthalocyanine adsorbed on grapheneWe report the demonstration and analysis by combined scanning-tunneling-microscopy and optical microspectroscopy of a 2D phase change experienced by a self-assembled zinc phthalocyanine (ZnPc)…Gautier Creutzer, Quentin Fernez, Nataliya Kalashnyk et al.·May 19, 2026SaveLearn
Predicting Organic Solar Cell Performance and Stability from Fast, Morphology-aware Current-Voltage ModelingUnderstanding the relationship between morphology and performance in organic solar cells is essential for developing devices that are both high performing and resilient to aging. This work introduces…Yasin Ameslon, Larry Lüer, Jens Harting et al.·May 19, 2026SaveLearn
Impact of the Lattice Constant on the Polymorphism of Organic/Inorganic InterfacesThe polymorphism of organic/metal interfaces influences many of their properties. As a result, a host of contemporary research focuses on analyzing the factors which are pertinent for modifying…Christoph Wachter, Oliver T. Hofmann·May 19, 2026SaveLearn
Nanoscale Thermal Imaging of Dislocation-Mediated Heat TransportDislocations in crystalline materials are widely exploited to tailor the thermal conductivity of semiconductors and thermoelectrics, yet a critical gap persists: direct measurement of local thermal…Ruilin Mao, Bingyao Liu, Jiaxin Liu et al.·May 19, 2026SaveLearn
High-Throughput Bayesian Optimization of Cement-Salt Hydrates Composites for Seasonal Thermochemical Energy StorageThermochemical energy storage (TCES) based on salt hydrates is a promising route for seasonal heat storage; however, the design of practical sorbent materials remains challenging due to a non-trivial…Alessio Mondello, Giulio Barletta, Luca Lavagna et al.·May 19, 2026SaveLearn
Zero-net-magnetization hybrid magnetZero-net-magnetization magnets possess ultradense and ultrafast application potential, benefiting from their intrinsic zero stray field and terahertz dynamics characteristics. Herein, we propose the…San-Dong Guo, Shi-Hao Zhang·May 19, 2026SaveLearn
Evaluation of External Magnetic Flux Density in Piezo-Flexomagnetic Nanobeams Using a Hybrid 1D-2D Finite Element FrameworkThis study numerically evaluates the external magnetic flux density generated in air by the bending of a piezo-flexomagnetic nanobeam. In several classes of non-contact sensors, the magnetic field…Lala Samprit Ray, Bishweshwar Babu·May 19, 2026SaveLearn
Cryogenically Enhanced Laser-Induced Amorphous Phase Transitions in Crystalline SiliconAmorphization of silicon is crucial to applications in photonics, microelectronics and solar cell technologies. Ultrafast lasers have been used to generate amorphous silicon from crystalline silicon…Conrad Kuz, Andy Lee, Shashu Tomar et al.·May 19, 2026SaveLearn
Frequency-dependent stress response under thermal cycle: A thermal-crystal plasticity and dynamic mode decomposition studyThermal cycle environments involving repeated temperature changes are common conditions observed in modern engineering processes. Under such conditions, materials undergo repeated thermal expansion…Haruki Ohashi, Yoshiteru Aoyagi·May 19, 2026SaveLearn
Robust d-wave altermagnetism in XCr2Y2O (X=K, Rb, Cs; Y=S, Se, Te) familyThe KV2Se2O, Rb1-δV2Te2O and Cs1-δV2Te2O are experimentally confirmed to adopt either C-type or G-type antiferromagnetic configuration, corresponding to…San-Dong Guo·May 19, 2026SaveLearn
High sub-bandgap response and fast switching enabled by thermal quenching in carbon-doped semi-insulating GaNCarbon-doped GaN is a promising material for sub-bandgap triggered optical switches. When incorporated in GaN, carbon introduces deep compensating centers that enable defect-mediated extrinsic…Jiahao Dong, Auditee Majumder Momo, Austin Fehr et al.·May 19, 2026SaveLearn
d-wave Surface Altermagnetism in Centrosymmetric Collinear AntiferromagnetsBroken inversion symmetry at the surfaces of centrosymmetric collinear antiferromagnets lifts combined inversion and time-reversal symmetry (PT) and can, in principle, enable nonrelativistic d-wave…Ersoy Sasioglu, Ingrid Mertig, Samir Lounis·May 19, 2026SaveLearn
Learning and retrieval for warm-starting charge-self-consistent DFT+DMFTCharge-self-consistent (CSC) DFT+DMFT delivers quantitative correlated-electron physics one configuration at a time, making ensemble sampling dependent on reliable warm starts for its expensive…Rishi Rao, Li Zhu·May 19, 2026SaveLearn