Redox behaviour of Fe impurities in BaTiO3 based on many-body calculationsBased on detailed electronic structure and spectroscopy obtained using DFT-based many-body techniques, the redox behavior of Fe impurities in BaTiO3 is investigated. It is observed that Fe…Zhiyuan Li, Hamza Zerdoumi, Hao Wang et al.·May 23, 2026SaveLearn
Application and Performance Assessment of Annealing Methods for Electrostatic-Energy-Based Configuration Search in Mixed CrystalsIn first-principles design of solid solutions and disordered materials, exhaustive evaluation of all possible substitutional configurations is often impractical because the number of site occupations…Tack Saquai, Kenta Hongo, Ryo Maezono et al.·May 23, 2026SaveLearn
Techno-economic Analysis of Light Isotope-enriched Elements for Lightweighting ApplicationsLightweighting is critical to mass-sensitive applications such as aircraft and space transportation. Conventional lightweight strategies often rely on new designs of materials and structures. An…Wenbo Bao, Zhihao Yang, Taeyoung Wang et al.·May 23, 2026SaveLearn
Multi-Source Domain Transfer Learning for Accurate Property Prediction in Two-Dimensional MaterialsMachine learning has revolutionized materials discovery, but data scarcity remains a critical bottleneck for complex functional properties. As emerging systems, two-dimensional (2D) materials possess…Huiyang Zhang, Xinyu Chen, Qionghua Zhou et al.·May 23, 2026SaveLearn
Termination-Dependent Surface States and Magnetic Fingerprints of Chiral Helimagnet Cr1/3TaS2Chiral helimagnets based on intercalated transition-metal dichalcogenides, characterized by nano-scale spin ordering, provide a powerful route to engineer chiral spin textures (e.g. the topologically…Bo Liang, Xue Li, Congcong Le et al.·May 23, 2026SaveLearn
Colossal Type-II Multiferroic Polarization Driven by Collinear Spin OrdersAchieving strong magnetoelectric coupling (MEC) together with large ferroelectric polarization remains a central challenge in type-II multiferroics. In conventional spin-driven multiferroics, the…Chengxi Huang, Xinhai Tu, Jintao Jiang et al.·May 23, 2026SaveLearn
Light-Driven Ferroic Switching Enables Reversible Control of Hydrogen Adsorption ThermodynamicsReversible ultrafast switching of surface thermodynamics is highly desirable for hydrogen storage and catalysis yet remains elusive at the nanoscale. Here we demonstrate that photoinduced…Xueqing Wan, Zhenlong Zhang, Charles Paillard et al.·May 23, 2026SaveLearn
Dilute Magnetism and Edge-State Engineering in Monolayer SnOTin monoxide (SnO) is a p-type oxide semiconductor whose electronic properties can be widely modified via atomic-scale engineering. Using density functional theory, we investigate the electronic and…Yuya Fukuta, Souren Adhikary, Kazuhito Tsukagoshi et al.·May 23, 2026SaveLearn
Systematic comparison of approximations and functionals in first-principle calculations of aluminum-based III-V ferroelectric nitridesWe revisit first-principles predictions of structural, ferroelectric, and electronic properties in aluminum-based III-V nitride alloys, focusing on Al1-xScxN and Al1-xBxN. Using density functional…Alejandro Mercado Tejerina, Peng Chen, Keisuke Yazawa et al.·May 23, 2026SaveLearn
Ultrafast Magneto-optical Fingerprints of Altermagnetism in MnTeRecently identified altermagnets exhibit a distinctive dual-space nature: they possess spin-split electronic bands akin to ferromagnets in momentum space while maintaining the fully compensated…Xu Yang, Xingkai Cheng, Zhuo Deng et al.·May 23, 2026SaveLearn
Magnetoelastic Waves in Ferromagnetic Thin Films Mediated by Dipolar InteractionsMagnetoelastic coupling mediated by magnetic dipolar interactions is theoretically investigated in ferromagnetic thin films under an in-plane magnetic field. We develop a theoretical description that…Hiroki Yoshida, Ryohei Kono, Manato Fujimoto et al.·May 23, 2026SaveLearn
Structural, physical, and Judd-Ofelt analysis of germanium magnesium-telluroborate glass containing different amounts of Tm2O3Germanium magnesium-telluroborate glasses with the composition 78B2O3-10GeO2-5TeO2-7-x MgO-xTm2O3, x = 0, 0.25, 0.5, 1, and 1.5 mol% were fabricated by using the melt quenching process. With the…A. A. El-Maaref, Kh. S. Shaaban, E. A. Abdel Wahab·May 23, 2026SaveLearn
ChatMOSP: A Chemistry-Grounded Mobile Agent for Working-State Catalyst SimulationsCatalytic nanoparticles restructure dynamically under reaction conditions, so their working morphology and activity are governed by temperature, pressure, and gas composition. However, converting…Sanyang Ye, Rui Qi, Beien Zhu et al.·May 22, 2026SaveLearn
The structure of a melt: The case of liquid bismuthMolecular Dynamics (MD) is performed on supercells of 216 atoms of bismuth, going from 300 K to 573 K in 100 steps and maintaining it in the liquid state, at 573 K, during 500 steps using the…Flor B. Quiroga, Isaías Rodríguez, David Hinojosa et al.·May 22, 2026SaveLearn
AB2X4 spinel structures: similarity and difference between the centrosymmetric, Fd-3m, and non-centrosymmetric, F4132, space groupsMany compounds belonging to the spinel AB2X4 structure play an important role due to their wide range of practical applications. Most of them are traditionally assigned to the centrosymmetric space…Alla Arakcheeva, Arnaud Magrez, Gervais Chapuis·May 22, 2026SaveLearn
Photoluminescent Tetragonal Tb-doped Pb2P2O7In this study, we report the synthesis and characterization of a novel tetragonal polymorph of Tb-doped Pb2P2O7. Single-crystal X-ray diffraction confirms the stabilization of the P41 and P43…Yong Liu, Wenhua Bi, Alla Arakcheeva et al.·May 22, 2026SaveLearn
Phase-dependent electronic structure of two-dimensional Ag layers at the graphene/SiC interfaceIntercalation at the graphene/SiC interface provides a controlled route to stabilize atomically thin layers with properties distinct from their bulk counterparts. In this platform, the structure and…Sawani Datta, Boyang Zheng, Arpit Jain et al.·May 22, 2026SaveLearn
Close correlation between giant magnetostriction and the microstructure in Fe-Ga melt-spun ribbonsMagnetoelastic anisotropy and <100> texture are crucial for promoting magnetostriction in Galfenol (Fe-Ga). Given that single-crystal Fe-Ga remains technically demanding and low magnetostriction of…Likun Chen, Mitsutaka Sato, Jiahao Han et al.·May 22, 2026SaveLearn
Ambiguity in B-Site cation ordering: A Case study of the double perovskite Ca2CoNbO6The ordering of cations in the B sublattice remains a challenging issue in double perovskites. In this work, a combined experimental and theoretical approach was employed to investigate the Co/Nb…Svetlana A. Artiukova, Ivan V. Yatsyk, Ruslan G. Batulin et al.·May 22, 2026SaveLearn
Nonequilibrium dynamics of high energy transitions in monolayer WSe2High-energy optical transitions in monolayer transition-metal dichalcogenides exhibit characteristics that are markedly distinct from those of lower-lying band-edge excitons. These differences arise…Oleg Dogadov, Jorge Cervantes-Villanueva, Nicholas Olsen et al.·May 22, 2026SaveLearn
Intrinsic Point Defects and Frenkel Pair Formation in Photovoltaic Absorber Zn3P2: Regulating p-type Conductivity through Growth and Annealing ConditionsThis study investigates the ground-state energetics and thermodynamics of intrinsic point defects in zinc phosphide Zn3P2 using ab initio density functional theory combined with an…Nico Kawashima, Silvana Botti·May 22, 2026SaveLearn
Self-organized formation of step-terrace structure in SrRuO3 thin films grown on mixed-terminated SrTiO3 (100) substratesSurface morphology of the substrate and bottom layers plays a critical role in the epitaxial growth of oxide thin films. Here, we report on the self-organized formation of a step-terrace structure in…Ryotaro Arakawa, Sachio Komori, Kotaro Tomita et al.·May 22, 2026SaveLearn
Symmetry-protected nodal planes and accidental nodal surfaces in mixed odd-even wave spin-momentum locking of relativistic altermagnetsNon-relativistic spin--momentum locking in altermagnets exhibits an even number of nodal planes. In the relativistic limit, the number of nodal planes can be lowered by symmetry reduction due to the…Xujia Gong, Amar Fakhredine, Sahar Izadi Vishkayi et al.·May 22, 2026SaveLearn
A Metadynamics-Based Framework for Free Energy Surface Mapping of Multiparticle Diffusion in CrystalsWe propose two metadynamics (MetaD)-based methodologies for efficiently mapping free energy surfaces (FESs) of multiple interacting carriers diffusing in crystalline solids. Our approaches circumvent…Shunya Yamada, Kazuaki Toyoura·May 22, 2026SaveLearn
Cathodoluminescence Analysis of Defects and Grain Boundaries in Zn3P2 Thin Films Grown on Graphene by MOVPE and MBEZn3P2 is a promising earth-abundant absorber for thin-film photovoltaics, yet its development is hindered by the lack of lattice-matched substrates, its incompatible thermal expansion coefficient,…Thomas Hagger, Mohammadreza Hassanzadeh, Aidas Urbonavicius et al.·May 22, 2026SaveLearn