Robust AI-Driven Discovery of Electronic Metal Phosphide SemiconductorsMetal phosphides have diverse bonding motifs and coordination environments, making them promising for optoelectronic and thermoelectric applications, but their chemical space remains underexplored.…Benhao Zhu, Muhammad Faizan, Zewei Li et al.·Jun 8, 2026SaveLearn
Finite-temperature Fe K-edge X-ray absorption simulations reveal local structural dynamics of an iron(II) photosensitizer in solution and the crystalline phaseInterpreting metal K-edge spectra of flexible photosensitizers requires a structural model that separates electronic signatures from thermal motion, solvent disorder, and crystal-packing effects. We…Patrick Müller, Lorena Fritsch, Matthias Bauer et al.·Jun 8, 2026SaveLearn
Graphlet Histogram Representation Database of Inorganic CrystalsMachine learning models for materials property prediction increasingly rely on representations learned end-to-end from large density-functional-theory databases, limiting their applicability when…Aaditya Panigrahi, Yanjun Liu, Omri Lesser et al.·Jun 8, 2026SaveLearn
Pressure-Driven Structural Phase Competition and Functional Response in Layered LiInP2S6Understanding how hydrostatic pressure modifies interlayer interactions and competing ionic configurations is essential for controlling the emergent functional properties of layered quantum…Xiaochi Xie, Pegah Mohammadi, Sobhit Singh·Jun 8, 2026SaveLearn
Synthesis and Characterization of Atomically-Sharp Superconductor-Dielectric InterfaceModification of superconductor-dielectric interfaces is known to strongly impact coherence times of superconducting quantum devices. This relationship is thought to arise from differences in the…Nathan Sitaraman, Zhaslan Baraissov, Alexis Grassl et al.·Jun 8, 2026SaveLearn
Predicting Defect States: A Quick Screening Protocol for Substitutional Point Defect EngineeringPoint defects in crystalline materials play a central role in determining electronic, optical, and magnetic properties. However, systematic exploration of defect configurations remains…Hyosik Kang, Lukas Muechler·Jun 8, 2026SaveLearn
Bi-S network origin of cation-disorder stability and dispersive band edges in AgBiS2Cation-disordered AgBiS2 is a promising lead-free optoelectronic material, but both its ordered structure and the microscopic origin of its favorable electronic properties remain debated. Theory has…Han-Pu Liang, Songyuan Geng, Heng Kang et al.·Jun 8, 2026SaveLearn
Crystallography of periodic nanotextures in a strained Mott insulatorHere we investigate stripes of alternating structural phases spontaneously forming in epitaxially strained Ca2RuO4 thin films below the metal-insulator transition. Using large-volume X-ray…Benjamin Z. Gregory, Yorick A. Birkhölzer, Noah Schnitzer et al.·Jun 8, 2026SaveLearn
Ab initio parametrization of distributed polarizable force fieldsPolarizable force fields offer superior transferability and accuracy compared to classical force fields, enabling access to electronic response properties such as refractive index and electronic…Felix Post, Jean-Philip Filling, Toulik Maitra et al.·Jun 8, 2026SaveLearn
Lattice genome: representation and analysis of heterogeneous crystalline microstructuresInspired by the concept of a generalized materials genome, we introduce the notions of lattice gene and lattice genome for crystalline materials. A lattice gene is a compact representation of the…Jiayang Wang, Mathieu Calvat, J. C. Stinville et al.·Jun 8, 2026SaveLearn
k-Means Clustering in Fingerprint-Based Configuration Selection for Fitting Interatomic PotentialsIn this study, we present a method for selecting an arbitrary number of distinct configurations from a larger data set by applying k-means clustering to atomistic configuration fingerprints based on…Miroslav Lebeda, Jan Drahokoupil, Ludvík Löbel et al.·Jun 8, 2026SaveLearn
Stoichiometric Epitaxial Strontium Titanate Thin Films on Silicon by High-Temperature Sr SegregationThin-film strontium titanate (SrTiO3, STO) layers grown on silicon require accurate stoichiometry and single-crystalline order to exploit their functional properties optimally. Oxide molecular…Andries Boelen, Marina Baryshnikova, Maxim Korytov et al.·Jun 8, 2026SaveLearn
Predicting Physical and Physical-Chemical Properties of Molecular-Based Materials Using Computational Neural NetworksA computational scheme, which utilizes neural networks, was developed to predict properties of molecular-based materials from chemical structures. The method uses a set of simple algorithms to encode…Andrei A. Gakh, Bobby G. Sumpter, Donald W. Noid·Jun 8, 2026SaveLearn
Controlled component segregation in vapor-deposited organic semiconductor glass mixturesMulticomponent vapor-deposited organic glasses are essential in organic electronic applications, but achieving controlled component segregation at the nano- and mesoscale remains a challenge,…Shinian Cheng, Yejung Lee, Lian Yu et al.·Jun 8, 2026SaveLearn
Context-Aware Deep Learning for Defect Classification in Atomic-Resolution STEMArtificial intelligence is rapidly advancing materials characterization, yet most applications in electron microscopy rely solely on image contrast, overlooking the chemical and experimental context…Jiadong Dan, Cheng Zhang, Leyi Loh et al.·Jun 8, 2026SaveLearn
Hydride formation and phase separation in palladium nanoparticles from a transferable atomic cluster expansion potentialThe palladium-hydrogen system is a prototype for hydrogen-metal interactions and underpins technologies such as hydrogen storage, catalysis and purification. Yet its nanoscale behaviour -- where…Minaam Qamar, Apinya Ngoipala, Matous Mrovec et al.·Jun 8, 2026SaveLearn
Group theory of Raman effect in magnetic materialsDespite the wealth of experimental observations on Raman scattering in magnetic materials, the underlying selection rules have remained largely unexplored. In this work, we use Onsager reciprocity…Rui-Chun Xiao, Xue Liu, Yuxuan Jiang et al.·Jun 8, 2026SaveLearn
Crystal Shape and Lattice Deformation in Powder DiffractionAccurate modelling of diffraction peak shapes is essential for extracting microstructural information from nanocrystalline materials. Common-volume functions are widely used to describe finite-size…Matteo Leoni, Alberto Leonardi·Jun 8, 2026SaveLearn
Layer-parity-defined surface polarization in Nb3Cl8 for excitonic modulation at van der Waals interfacesThe intrinsic symmetry breaking in the breathing kagome lattice of layered Nb3Cl8 provides a unique mechanism for realizing electrically polar surfaces. In each monolayer, the trimerization of…Xinyue Huang, Hansheng Xu, Yuchen Gao et al.·Jun 8, 2026SaveLearn
The impact of interfacial chemistry on the band offset of GaAs/Ga2O3 heterostructuresGa2O3/GaAs heterojunctions are emerging as promising candidates for next-generation power electronics, photonics, and energy devices, leveraging the high breakdown voltage and thermal stability…Sofia Apergi, Alfredo Pasquarello, Charles Cornet et al.·Jun 8, 2026SaveLearn
Metal Halide Perovskite/Chalcohalide Heterojunctions for the Photoinduced Oxidative Coupling of p-substituted ThiophenolsThe introduction of a semiconductor-semiconductor junction is an effective strategy to enhance the photocatalytic performance of perovskite nanocrystal-based systems. Herein, we optimized the…Anna Cabona, Stefano Toso, Alejandro Cortés-Villena et al.·Jun 8, 2026SaveLearn
BSE+ calculations for 2D materials: a unified description of excitons and plasmonsThe Bethe-Salpeter equation (BSE) accurately describes low-energy optical spectra in materials with strong excitonic effects, but its high computational cost limits the number of electron-hole…Amalie H. Svaneborg, and Kristian S. Thygesen·Jun 8, 2026SaveLearn
Artificial Intelligence for Instability in Inorganic Perovskites: From Mechanism Discovery to Engineering StrategiesThree-dimensional all-inorganic halide perovskites, represented by CsPbX3 (X = Cl, Br, I), have attracted broad interest in photovoltaics, photodetectors, and light-emitting devices because of…Xue Zhao, Chuan-Xin Cui, Zi-Hao Xu et al.·Jun 8, 2026SaveLearn
Molecular dynamic simulation of multicomponent CoCrFeNiMn high-entropy alloy thin film depositionThe deposition and growth of a thin CoCrFeMnNi high-entropy alloy film on an Al(100) substrate were investigated by molecular dynamics simulation. Interatomic interactions were described using a…Oleksandr I. Kushnerov, Sergey I. Ryabtsev, Valerij F. Bashev·Jun 8, 2026SaveLearn
Symmetry-Breaking Induced Spin Transport and Magneto-Optical Regulation in 2D Altermagnet Ru2MoSe4Two-dimensional (2D) altermagnets (AMs) offer a compelling paradigm for advanced spintronics, yet their fully compensated macroscopic spin currents inherently limit practical device integration. In…Wenpeng Wang, Hang Shi, Yuping Tian et al.·Jun 8, 2026SaveLearn