Thermodynamic origin of medium-entropy stabilization in multicomponent rock-salt oxidesHigh entropy oxides are commonly associated with high configurational entropy (ΔSconf≥ 1.61R) corresponding to five equimolar cations occupying a crystallographic sublattice. However, recent…Supriya Ghosal, Swapan Pati, Ashutosh Kumar·May 30, 2026SaveLearn
Impact of Cu-Mn ratio on Structure and Defects in Layered Multiferroic Cu1-xMn1+ySiTe3Multiferroic materials exhibit the coexistence of magnetic and ferroelectric order, enabling control of magnetism through electric fields and vice versa. These properties make them attractive for…Sai Venkata Gayathri Ayyagari, Boyang Zheng, Sreekant Anil et al.·May 30, 2026SaveLearn
A Visible-Frequency Excitonic Reststrahlen Band in (PEA)2PbI4 SlabsLayered halide perovskites host exceptionally strong excitons, whose optical signatures are usually interpreted as absorptive resonances on a smooth dielectric background. Strong excitons, however,…Michael Pfeufer, Patrick Grenzer, Friedrich Schöppler et al.·May 30, 2026SaveLearn
Manifold Diffusion for Structure Generation of Transition Metal ComplexesTransition metal complexes are central to catalysis, drug design, and materials science, with relevant properties strongly sensitive to their three-dimensional geometry. However, the electronic…Luca Schaufelberger, Kjell Jorner·May 30, 2026SaveLearn
Impact of Disorder Dynamics and Multi-Domain Kinetics on the Sliding Ferroelectricity of CVD-Grown 3R-WSe2 BilayersSliding ferroelectricity in van der Waals (vdW) layered systems has emerged as a promising route toward non-volatile nanoscale devices, where interlayer displacement in non-centrosymmetric bilayers…Sourav Paul, Prasenjit Ghosh, Krishna Prasad Maity et al.·May 30, 2026SaveLearn
Synthesis of single-layered fluorographdiyne nanosheets via selective on-surface 2D covalent polymerizationTwo-dimensional conjugated polymers (2DCPs) are significant macromolecular materials with intriguing and tunable physicochemical properties that depend on their geometries. Graphdiyne and its…Chen-Hui Shu, Yi Zheng, Tao Lin et al.·May 30, 2026SaveLearn
High-throughput study of electrical conductivity in ordered metalsWe present a computational framework that integrates machine learning with high-throughput ab initio calculations to screen over 2.8 million compounds for metallic transport. We identify several…Thalis H. B. da Silva, Hai-Chen Wang, Tiago F. T. Cerqueira et al.·May 30, 2026SaveLearn
PFT: Phonon Fine-tuning for Machine Learned Interatomic PotentialsMany materials properties depend on higher-order derivatives of the potential energy surface, yet machine learned interatomic potentials (MLIPs) trained with a standard loss on energy, force, and…Teddy Koker, Abhijeet Gangan, Mit Kotak et al.·May 30, 2026SaveLearn
Structural, Energetic, Electronic, and Vibrational Properties of Boron-Substituted Tungsten ClustersWe report a study of the density functional theory of the structural, electronic and vibrational properties of small tungsten-boron clusters using the B3LYP exchange-correlation functional together…Akshata M. Waghmare, Gautam S. Kamat, Sajeev S. Chacko et al.·May 30, 2026SaveLearn
A Wide Optical-Gap in Fully sp3-Like Hydrogenated Monolayer GrapheneA comprehensive spectroscopic characterisation of two highly hydrogenated monolayer graphene samples transferred onto nickel grids is reported. With X ray photoemission spectroscopy on the C 1s…Alice Apponi, Orlando Castellano, Daniele Paoloni et al.·May 30, 2026SaveLearn
Data-Driven Discovery of Unconventional AntiferromagnetsUnconventional antiferromagnets combine zero net magnetization with spin-split electronic bands, offering a distinct, important platform for spintronics. Their discovery, however, has so far depended…Qirui Cui, Chenxu Liu, Anna Delin et al.·May 29, 2026SaveLearn
Microscopic origin of polytype-dependent melting in SiC revealed by machine-learning molecular dynamicsPredicting how crystal structure influences high-temperature stability remains a key challenge in materials modelling and design. Silicon carbide (SiC), one of the most thermally and chemically…Ljiljana Stojanović, Samuel J. Magorrian, Lara Kabalan et al.·May 29, 2026SaveLearn
Robust control over polar skyrmion bubble density with a combined optical and electrical approachPolar skyrmion bubbles are nanoscale ferroelectric domain configurations with swirling polarization textures, and often emerge in ferroelectric oxide systems. Owing to their inhomogeneous…Lingyuan Gao, Laurent Bellaiche·May 29, 2026SaveLearn
Microstructure-specific mechanisms define multistage relaxation dynamics in a metallic model-glassDeciphering complex relaxation pathways in disordered solids is a central challenge across polymeric, oxide, and metallic glasses, which traditionally relies on the interpretation of mechanical…Achraf Atila, Zengquan Wang, Birte Riechers et al.·May 29, 2026SaveLearn
Co-adsorption mechanism drives CO oxidation on defective ZnSReactivity on wide-bandgap semiconductor surfaces relies critically on the generation of active sites. In the case of CO oxidation, however, the mere presence of defects is insufficient to drive…P. R. A. de Oliveira, C. Codeço, M. G. Menezes et al.·May 29, 2026SaveLearn
General-purpose LLMs as Constrained Crystal Composition GeneratorsThe targeted discovery of inorganic materials remains challenging due to the vastness of compositional design spaces and the high cost of exhaustive screening. Task-specific generative artificial…Hedda Oschinski, Maximilian L. Ach, Konstantin S. Jakob et al.·May 29, 2026SaveLearn
Ab Initio Spinor Kadanoff-Baym Approach to Nonequilibrium Electron, Phonon and Magnon Dynamics in Itinerant FerromagnetsThis work introduces a theoretical framework based on the Kadanoff-Baym equations in spinor space to study ultrafast magnetization dynamics in itinerant ferromagnetic systems from first principles.…Giovanni Marini·May 29, 2026SaveLearn
Strain-Engineered s-C3N6 Monolayer for Efficient Water Splitting: A first-principles studyPhotocatalytic water splitting offers a sustainable route for solar-to-hydrogen energy conversion, yet identifying stable, metal-free semiconductors with suitable electronic, optical, and…Khushboo Dange, Alok Shukla·May 29, 2026SaveLearn
Odd-Parity MagnonsMagnons, as charge-neutral spin excitations, can transport spin information without Joule heating and therefore offer a promising platform for low-power spintronics. However, in collinear magnets,…Pu Zhang, Sun-Bo Xie, Junxi Yu et al.·May 29, 2026SaveLearn
Direct Observation of Chemical Short-Range Order in CoCrNi Alloy Using Neutron DiffractionThis study provides experimental evidence of chemical short-range order (CSRO) in the equiatomic CoCrNi alloy, identified through neutron diffraction. The phenomenon manifests as a distinct diffuse…Vinícius P. Bacurau, Camilo Salvador, Guilherme C. Stumpfa et al.·May 29, 2026SaveLearn
Co-optimization of spin coherence and valley splitting in Si/SiGe heterostructuresSingle electron spins can be used to encode and process information in semiconductor quantum devices. Progress has been hindered by materials challenges, such as the small energy splitting between…Peihong Zhang, Xuedong Hu, Saif Ullah et al.·May 29, 2026SaveLearn
Magnetic domains reconfiguration on the Fe3O4(110) surface across the Verwey transition by Spin-Polarized Low-Energy Electron MicroscopyWe have studied the (110) surface of Fe3O4 single crystals by means of spin-polarized low-energy electron microscopy (SPLEEM). After preparation by sputtering and annealing a well defined…C. Gutiérrez-Cuesta, A. Mandziak, J. E. Prieto et al.·May 29, 2026SaveLearn
In-situ operation of amorphous circuits under heavy-ion irradiationRadiation-hardened electronics using semiconductors beyond silicon are essential for computation and control in extreme environments. Yet complex digital circuits based on such material platforms…Xuanzhe Sha, Shun Liao, Xiaoxi Li et al.·May 29, 2026SaveLearn
Topological Interstitial-Electron ConductorElectron transport in solids arises primarily from two mechanisms: freely moving bulk electrons in metals, and gapless boundary states in topological insulators. Here, we report a new mechanism…Tingli He, Xiaoming Zhang, Chaoxi Cui et al.·May 29, 2026SaveLearn
A Self-Evolving Machine-Learning-Based Kinetic Monte Carlo Method for Modelling Thin-Film GrowthWe present a kinetic Monte Carlo (KMC) simulation framework parameterized by automatically sampling machine-learning (ML) for modeling thin-film growth atom by atom. Given an interatomic potential…Jyri Kimari, Flyura Djurabekova, Kostas Sarakinos·May 29, 2026SaveLearn