Meta-LegNet: A Transferable and Interpretable Framework for Surface Adsorption Prediction via Self-Defined Adsorption-Environment LearningA central challenge in computational catalysis is the identification of low-energy and chemically plausible adsorption configurations, as these directly affect adsorption energies, reaction pathways,…Yifan Li, Arravind Subramanian, Xiaoqing Liu et al.·May 3, 2026SaveLearn
Multiscale computational approaches to magnetic behaviour in Cobalt Ferrite (CoFe2O4) nanostructuresCobalt ferrite (CoFe2O4) is a prototypical ferrimagnetic spinel oxide whose exceptional magnetic anisotropy, magnetoelastic coupling, and thermal stability underpin applications in spintronics,…Soham Chandra, Soumyajit Sarkar·May 3, 2026SaveLearn
Dynamic Mechanical Response of Spinodal Architectures Across Length and Time ScalesHigh-throughput characterization of architected materials across a wide range of length scales enables rapid screening of topologies for engineering applications. Scaled-down specimens manufactured…Vatsa Gandhi, Rishi Kommalapati, Carlos M. Portela et al.·May 3, 2026SaveLearn
Mid-infrared photo-induced force microscopy (IR-PiFM/PiF-IR) -- Answers to some questionsMid-infrared photo-induced force microscopy (IR-PiFM/PiF-IR) enables high-resolution chemical imaging of surfaces with lateral resolution less than 5 nm. Here are some answers to questions about the…Daniela Täuber·May 3, 2026SaveLearn
Chirality in BaTiOCu4(PO4)4We present a first principles study of the ferrochiral phase transition in chiral BaTiOCu4(PO4)4, which has been shown using X-ray diffraction to proceed via the antiferroaxial rotation of…Alex Hallett, Nicola A. Spaldin·May 3, 2026SaveLearn
Microscale bending plasticity and fracture behavior of amorphous aluminum oxide filmsRecent work has demonstrated microscale compressive plasticity in pulse laser deposited (PLD) amorphous alumina (a-Al2O3). This work explores microscale bending plasticity and fracture behavior of…Nidhin George Mathews, Erkka J. Frankberg, Vivek Devulapalli et al.·May 3, 2026SaveLearn
Liquid-phase encapsulation of π-conjugated dyes in boron nitride nanotubes: Ensemble and single-nanotube optical characterizationBoron nitride nanotubes (BNNTs) provide wide-bandgap, optically transparent one-dimensional hosts for molecular dyes, limiting direct electronic participation of the host. Whether dye@BNNT systems…Friedrich Schöppler, Lukas Stumpf, Lucas Fuhl et al.·May 3, 2026SaveLearn
Polymorphic crystallites model for monolayer amorphous materialsEstablishing atomistic models of amorphous materials remains a central challenge in materials science. Here, we examine three representative multicomponent monolayer systems using…Le-Ye Zhu, Xi Zhang, Yun-Peng Wang et al.·May 3, 2026SaveLearn
Reversible fully spin polarization in strain-engineered two-dimensional fully compensated magnetsAchieving controllable spin polarization and its reversal in symmetry-compensated magnets. Here we demonstrate, using symmetry analysis and a minimal tight-binding model, that uniaxial strain removes…Xiuli Zhang, Peng Jiang, Yurui Ma et al.·May 3, 2026SaveLearn
Surface segregation of liquid metal plasma-facing component alloys: A ReaxFF investigationEngineering liquid metal alloys offers a transformative pathway for plasma-facing components (PFC) by enabling chemically tailored surfaces that can simultaneously optimize plasma-material…Md Adnan Mahathir Munshi, Abdul Aziz Shuvo, Mike Kotschenreuther et al.·May 3, 2026SaveLearn
Compositionally tuned phase transformations enhance pyroelectric energy harvesting from low-grade heatPhase-transforming pyroelectric materials have emerged as promising candidates for low-grade thermal energy harvesting. However, whether first-order transformations with large pyroelectric…Ruiheng Geng, Ka Hung Chan, Xinyue Huang et al.·May 3, 2026SaveLearn
A Fully Ab-Initio Spin-Lattice Dynamics Framework for Magnetic MaterialsCoupled spin-lattice dynamics (SLD) underlie a wide range of magnetic phenomena, yet a unified first-principles framework that propagates both degrees of freedom without empirical parameterization…Xianxi Zhang, Hongyu Yu, Liangliang Hong et al.·May 3, 2026SaveLearn
Spin-orbit coupling effects in altermagnets: Interplay of weak spin and orbital ferromagnetism with relativistic splitting of electron statesThe aim of the paper is to contribute to reaching a deeper understanding of the formation of relativistic effects in altermagnets. The focus of the paper is on the phenomena of weak ferromagnetism…L. M. Sandratskii, K. Carva, V. M. Silkin·May 3, 2026SaveLearn
Geometric Percolation Threshold Defines Half-Metallic Window in Vacancy-Doped Titanium disulfidesDefect engineering of two-dimensional materials routinely produces local magnetic moments, yet itinerant half-metallic ferromagnetism remains elusive -- experiments frequently yield paramagnetic…Shrestha Dutta, Rudra Banerjee·May 3, 2026SaveLearn
Universal Design Principles for High-Quality Persistent Spin TexturesPersistent spin texture (PST) describes a unique spin-momentum locking in momentum space that maintains a uniform spin orientation through portions of the Brillouin zone (BZ), enabling exceptionally…Cheng-Ao Ji, Lingling Tao, James M. Rondinelli et al.·May 3, 2026SaveLearn
Physics-Constrained Learning of Dose-Dependent Spectral Degradation in Metal--Organic Frameworks from In Situ Low-Loss EELSElectron-beam irradiation limits atomic-resolution characterization of beam-sensitive hybrid materials, yet quantitative models that connect in situ spectroscopy to dose-dependent…Gabriel T. dos Santos, Roberto dos Reis, Vinayak P. Dravid·May 3, 2026SaveLearn
Spin caloritronics: History and future prospects of experimentsSince the beginning of the 21st century, novel energy conversion and control principles utilizing the spin degree of freedom have been discovered in the field of spin caloritronics, which integrates…Ken-ichi Uchida, Takamasa Hirai·May 3, 2026SaveLearn
Generalized continuum theory of phonon angular momentum in crystalsWe formulate a generalized continuum theory of phonon angular momentum in crystals by introducing a local SO(3) material frame in addition to the macroscopic displacement field. The local frame…Mamoru Matsuo, Naoki Nishimura, Ai Yamakage et al.·May 3, 2026SaveLearn
Deterministic Realization of Complex Local Strain Fields and Bandgap Profiles in Two-Dimensional MaterialsEmerging classical and quantum device concepts demand precise spatial control over the optoelectronic properties of two-dimensional (2D) materials, but deterministic engineering via local multiaxial…Lottie L. Murray, Eric Herrmann, Igor Evangelista et al.·May 2, 2026SaveLearn
Revealing the kinetics of interfacial surfactant phase transitions through multiscale simulations and in-situ plasmonic sensingSurfactant self-assembly at solid-liquid interfaces governs interfacial stability, transport, and reactivity across many technologies, yet resolving interfacial surfactant phases and their transition…Esmée Berger, Narjes Khosravian, Ferry Anggoro Ardy Nugroho et al.·May 2, 2026SaveLearn
Inverse Materials Design via Joint Generation of Crystal Structures and Local Electronic DescriptorsInverse design of inorganic crystals, in which structures are generated to satisfy a target property while preserving diversity and physical plausibility, remains more demanding than ab initio…Ibuki Okuda, Izumi Takahara, Teruyasu Mizoguchi·May 2, 2026SaveLearn
Composition-Driven Tunable Optical and Electrical Properties in Van der Waals Ferroelectric NbOI2-xClx AlloysLayered niobium oxide dihalides NbOX2 (X = I, Cl), as a new family of Van der Waals (vdW) ferroelectrics, have attracted extensive attention, while achieving non-volatile modulation of their optical…Gaolei Zhao, Juhe Liu, Jinkai Huo et al.·May 2, 2026SaveLearn
Grain boundary segregation of light elements and their effects on cohesion in ferritic steelsLight elements play an important role in influencing the macroscale properties of engineering alloys through grain boundary (GB) segregation phenomena. However, the scarcity and scattered nature of…Han Lin Mai, Xiang-Yuan Cui, Tilmann Hickel et al.·May 2, 2026SaveLearn
Interatomic potentials for platinumWe present two new interatomic potentials for platinum (Pt) in angular-dependent potential (ADP) and modified Tersoff (MT) formats. Both potentials have been trained on a reference database of…R. K. Koju, Y. Li, Y. Mishin·May 2, 2026SaveLearn
Computational prediction of ferromagnetic AT6X6 kagome compoundsWe present a systematic high-throughput density-functional-theory investigation of the structural and magnetic stability of 312 substitutional compounds in the magnetic kagome AT6X6 family. Our…Shiya Chen, Zhen Zhang, Vladimir Antropov et al.·May 2, 2026SaveLearn