NextCrystal: a Symmetry-Driven Generative Framework for Crystal Structure PredictionCrystal structure prediction (CSP), which aims to predict the 3D atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding. Crystal…Jinming Mu, Lixin He, Xudong Zhu et al.·Jul 6, 2026SaveLearn
Lanthanide Ion Electronic Structure Controls Magnetic Excitations in Topological Quantum Ferrimagnets LnMn6Sn6 (Ln = Tb, Dy, Ho)The LnMn6Sn6 family of topological magnets is a promising platform for next-generation spintronic and magnonic technologies. However, the influence of the lanthanide ion (Ln3+) on the…Kelsey A. Collins, Jacob Pfund, Michael R. Page et al.·Jul 6, 2026SaveLearn
Quantum-inspired Chemical Rule for Discovering Topological MaterialsTopological materials exhibit unique electronic structures that underpin both fundamental quantum phenomena and next-generation technologies, yet their discovery remains constrained by the high…Xinyu Xu, Rajibul Islam, Ghulam Hussain et al.·Jul 6, 2026SaveLearn
Local Order Average-Atom Interatomic PotentialsThis article describes an extension to the effective Average-Atom (AA) method for random alloys to account for local ordering (short-range order) effects by utilizing information from partial radial…Chloe A. Zeller, Ronald E. Miller, Ellad B. Tadmor·Jul 6, 2026SaveLearn
The crystalline properties of silica biomorphs vary within and between morphologiesSilica-witherite biomorphs are a class of emergent materials, i.e. composite microstructures made of nanometric barium carbonate surrounded by amorphous silica. They form via co-precipitation of…Moritz P. K. Frewein, Britta Maier, Moritz L. Stammer et al.·Jul 6, 2026SaveLearn
Data-Driven Prediction of NaCl-Type Entropy-Stabilized Oxide Compositions from First-Principles and Supervised LearningEntropy-stabilized oxides (ESOs) open access to vast multicomponent compositional spaces, but identifying promising candidates remains challenging because of the large number of possible mixtures and…Sebastien Junier, Celine Barreteau, David Berardan et al.·Jul 5, 2026SaveLearn
First-principles Floquet analysis from real-time propagationWe present a real-time Floquet analysis method for extracting quasi-energies and Floquet states directly from propagated wavefunctions. By reconstructing the one-period evolution operator from…Ruipeng Li, Benshu Fan, Umberto De Giovannini et al.·Jul 5, 2026SaveLearn
Tellurium sublattice instability driven amorphization in the chalcogenide AgSbTe2 under pressurePressure provides a powerful thermodynamic route to access hidden structural states in functional materials, yet the microscopic origin of pressure-induced amorphization remains elusive in many…Baihong Sun, Zihan Zhang, Wei Luo et al.·Jul 5, 2026SaveLearn
Emergent Fermi polarons in Dirac materialsWe investigate band-structure effects on the absorption spectra of quantum impurities in Dirac materials. We uncover the formation of novel quasiparticles -- Dirac-Fermi polarons -- emerging from the…Xin Chen, Eugen Dizer, Rafał Ołdziejewski et al.·Jul 5, 2026SaveLearn
Electronic Structure, Optical Response, Thermal and Mechanical Behavior of B6X (X = S, Se) under Pressure: A Comprehensive Ab-initio ExplorationThis study presents a comprehensive investigation of the pressure dependent structural, electronic, optical, mechanical, and bonding properties of orthorhombic boron rich chalcogenides B6S and B6Se.…Sourav Kumar Sutradhar, Tanvir Khan, Tauhidur Rahman et al.·Jul 5, 2026SaveLearn
Surface Functionalization Enables Two-Dimensional Altermagnetism and Giant Tunnel MagnetoresistanceTwo-dimensional (2D) altermagnets (AMs) are highly desirable for ultrafast, stray-field-free spintronics because they combine compensated magnetic order and momentum-dependent spin splitting with the…Zhou Cui, Ziye Zhu, Bowen Hao et al.·Jul 4, 2026SaveLearn
Morphology-Property Interplay in Chemo-Mechanics of Ion-Intercalation Active ParticlesMorphology, material property, and mechanical constraint jointly govern the chemo-mechanical behavior of ion-intercalation particles, yet their coupled effects remain insufficiently understood. Here…Rongyue Lin, Royal C. Ihuaenyi, Juner Zhu et al.·Jul 4, 2026SaveLearn
Atomistic study of finite temperature properties in ferroelectric BiAlO3The lead-free perovskite ferroelectrics captivate researchers with their unique functional properties leading to important technological applications. In the search for a new lead-free perovskite of…Indranil Mal, Chandan Kumar Vishwakarma, Mohd Zeeshan et al.·Jul 4, 2026SaveLearn
Structural, electronic, and optical properties of 2D α-graphdiyne from first-principlesThe structural, electronic, and optical properties of monolayer α-graphdiyne (α-GDY) are systematically investigated using density-functional theory within the plane-wave pseudopotential…Ashkan Shekaari, Mahmoud Jafari, Sana Afshar et al.·Jul 4, 2026SaveLearn
Janus MgAlB2 MBene: a dipole-engineered anode for ultrafast Li-ion transport and exceptional lithium storageIn this work, we propose a group II/IIIA-based Janus MBene, MgAlB2, and investigate its electrochemical properties using first-principles calculations. The substitution of one Mg layer in Mg2B2…Pritam Samanta, Sashank Kumar Pandey, Amit Kumar Jana et al.·Jul 4, 2026SaveLearn
Correlated-Electron Theory of Triplet-Triplet Multiexciton States in PolypentaceneWe present correlated-electron calculations of optical spin-singlet and triplet-triplet multiexciton states in three- and four-unit pentacene oligomers as microscopic models for polypentacene. The…Rupali Jindal, Alok Shukla, Sumit Mazumdar·Jul 4, 2026SaveLearn
Temperature-Dependent Dielectric Function of Calcium FluorideThe optical properties of calcium fluoride (fluorspar, CaF2) are mainly determined by a strongly temperature-dependent giant infrared (IR) peak, and a series of nearly temperature-independent…T. Das, D. Alam, C. A. Ullrich et al.·Jul 4, 2026SaveLearn
Beyond the Parasitic Limit: A Nanoprobing Framework for De-embedding Intrinsic Ferroelectric Properties at the Deep Sub-Micrometer ScaleThe continued scaling of ferroelectric devices is critical for next-generation computing architectures, yet it is fundamentally challenged by a metrological bottleneck: at the deep sub-micrometer…Niklas Kyoushi, Georg Schönweger, Ole Gronenberg et al.·Jul 3, 2026SaveLearn
Physics adapted generative AI for metal insulator transition materials under label scarcityMetal-insulator-transition (MIT) materials are promising candidates for switchable electronics, neuromorphic hardware, and reconfigurable photonics, yet experimentally verified examples remain…Gourab Datta, Sarah Sharif, Zhisheng Shi et al.·Jul 3, 2026SaveLearn
From Stacking Disorder to Cubic Order: Ice Crystallization from Deeply Supercooled WaterCrystallization far from equilibrium can generate morphologies that defy classical crystal habits, yet the microscopic mechanisms linking atomic-scale disorder to emergent macroscopic order remain…Yulin Lin, Weimin Guo, Suvo Banik et al.·Jul 3, 2026SaveLearn
Dyna-Mat: End-to-end benchmarking of foundation machine learning interatomic potentials in finite-temperature ensemblesFoundation machine learning interatomic potentials (MLIPs) are increasingly being used as drop-in replacements for first-principles calculations, enabling simulations of materials at length and time…Mikołaj J. Gawkowski, Nongnuch Artrith, Silvia Bonfanti et al.·Jul 3, 2026SaveLearn
Computational Determination of Optimal Growth Protocols for Metastable PolymorphsThe reliable growth of a desired target structure remains a central challenge for organic-inorganic interfaces. Specific interface structures can exhibit properties that are superior compared to…Simon B. Hollweger, Anna Werkovits, Tadeas Lesovsky et al.·Jul 3, 2026SaveLearn
Color Centers in Cubic Boron NitrideCubic boron nitride (c-BN) is a wide-bandgap semiconductor (WBGS) with potential applications in both power electronics and quantum technologies. Color centers in WBGS can be used as single photon…William Stenlund, Joel Davidsson, Viktor Ivády et al.·Jul 3, 2026SaveLearn
Anomalous Structural Response of Quasi-One-Dimensional Antiferromagnetic Metal KMn6Bi5 under high pressureWe report high-pressure single-crystal X-ray diffraction measurements on the quasi-one-dimensional (Q1D) antiferromagnetic metal KMn6Bi5 up to 12.5 GPa, revealing the detailed pressure evolution of…Hanming Ma, Qingxin Dong, Tong Shi et al.·Jul 3, 2026SaveLearn
Enhanced hydrogen response of copper-doped TiO2 synthesised by helium-assisted magnetron sputteringCu-doped TiO2 thin films for hydrogen sensing were synthesised by reactive DC magnetron sputtering in Ar/O2/He mixtures, with the He fraction used as a control parameter for film growth. By…Akash Kumar, Nirmal Kumar, David Kolenatý et al.·Jul 3, 2026SaveLearn