Melting Behavior and Phase Stability of CaO from Neural Network Potentials: a Molecular Dynamics StudyWe investigate the melting behavior of calcium oxide (CaO) under extreme conditions, a problem that remains poorly constrained due to experimental limitations despite its relevance for geophysical…Francesca Menescardi, Stefano de Gironcoli·May 14, 2026SaveLearn
Thermal expansion of FeWO4 (Ferberite) and FeWO4:Fe2WO6 (7:1): a comparative X-ray and neutron diffraction studyThe thermal expansion of natural FeWO4 (ferberite) and synthetic FeWO4:Fe2WO6 (7:1) was investigated over the 2-1123 K temperature range combining single-crystal and powder X-ray…O. Fabelo, L. Cañadillas-Delgado, D. Vie et al.·May 14, 2026SaveLearn
Functional and Density-Driven Errors in Density Functional Theory: Quantum Monte Carlo Benchmarks for SolidsWe introduce a systematic analysis of density functional approximation errors in solids by separating functional-driven from density-driven contributions using quantum Monte Carlo densities of…Ayoub Aouina, Nicolas Tancogne-Dejean, Silvana Botti·May 14, 2026SaveLearn
Telecom-Wavelength-Compatible Quantum Information Transcription Using Nitrogen-Vacancy CentersNitrogen-vacancy (NV) centers in diamond are a leading platform for solid-state quantum sensing and quantum information processing. While most optical studies rely on the visible fluorescence…B. Göblyös, S. Kollarics, R. Kucsera et al.·May 14, 2026SaveLearn
Agentic Design of Compositional Descriptors via Autoresearch for Materials Science ApplicationsAutoresearch offers a flexible paradigm for automating scientific tasks, in which an AI agent proposes, implements, evaluates, and refines candidate solutions against a quantitative objective. Here,…Matteo Cobelli, Stefano Sanvito·May 14, 2026SaveLearn
N-Graphdiyne as a Tunable Platform for Stabilizing Light Metals toward High-Capacity Reversible Hydrogen StorageHydrogen (H2) is a promising carbon-neutral energy carrier. However, its deployment is limited by the lack of lightweight, reversible storage media that operate under practical conditions. Here, we…Wael Othman, Ibrahim Alghoul, K-F. Aguey-Zinsou5 et al.·May 14, 2026SaveLearn
Tunable Dual-Type Weyl Points in Dirac-Weyl Semimetal CaAgBiDirac-Weyl semimetals host both Dirac and Weyl fermions and the exploration of material candidates with tunable topological properties is essential to realize topological spintronic devices. In this…Shenghao Huang, Heng Gao, Hongfei Wang et al.·May 14, 2026SaveLearn
Biquadratic exchange coupling effect on the magnetic properties of (Fe/Ti) multilayersThis work explores the static and dynamic magnetic properties of weakly antiferromagnetically coupled Fe/Ti superlattices, emphasizing the link between magnetic behavior and structural…Melissa Yactayo, H. S. Tarazona, O. Copie et al.·May 14, 2026SaveLearn
Methane hydrate nucleation frustration and dimensional reduction of structural order under nanoconfinementMethane hydrate nucleation under nanoconfinement remains poorly understood due to the complex interplay between geometric restriction and molecular ordering. Here, we investigate the structural…Jose Torres-Arenas, Ángel M. Fernández-Fernández, Martín Pérez-Rodríguez et al.·May 14, 2026SaveLearn
Probing the Chirality of Trigonal Selenium and Tellurium by Spin and Orbital Hall EffectsChiral crystals exhibit enantiomer-dependent transport phenomena that generate pure spin or orbital currents, while the handedness sensitivity of spin and orbital Hall conductivities (SHC/OHC)…Yuting Xiong, Yingjie Hu, Wei Ren et al.·May 14, 2026SaveLearn
Accurate computation of the electron-phonon interaction contribution to the total energyThe standard Hamiltonian of a coupled electron-phonon system is based on second-order perturbation theory. The EPI contribution in the standard Hamiltonian consists of two terms, the EPI contribution…Shilpa Paul, Mogadalai Pandurangan Gururajan, Amrita Bhattacharya et al.·May 14, 2026SaveLearn
High-Pressure Crystal Structure DatabaseHigh-pressure research is a productive route to new structures and emergent properties. However, crucial high-pressure structural information remains highly fragmented across individual publications…Zhenyu Wang, Qingchang Wang, Junwen Duan et al.·May 14, 2026SaveLearn
Shaping Maximally Localized Wannier Functions via Discrete Adiabatic TransportMaximally localized Wannier functions (MLWFs) are conventionally constructed by iteratively minimizing a spread functional over a high-dimensional gauge landscape. In this work, we present a…Yuji Hamai, Katsunori Wakabayashi·May 14, 2026SaveLearn
Strain-Enhanced Hydrogen Evolution, Electrical, Optical, and Thermoelectric Properties of the Multifunctional 2D CrSi2N4 MonolayerFirst-principles density functional theory (DFT) is employed to evaluate the structural, electronic, optical, thermoelectric, and electrocatalytic properties of monolayer CrSi2N4. Its symmetric…Rao Uzair Ahmad, Fahd Sikandar Khan, Nasir Javed·May 14, 2026SaveLearn
Chiroptical Ternary Entropy Harvesting from Self-Assembled Block Copolymer NanopatternsNanoscale fabrication inevitably produces local stochasticity that is commonly treated as a defect, but can instead be harnessed as a material resource for information security. Here we report a…Wookjin Jung, Serin Jeong, Kyulim Kim et al.·May 14, 2026SaveLearn
Ward identities and orbital magnetization in current density functional theoryWe revisit the derivation of the orbital magnetization formula for periodic crystals in current density functional theory (CDFT)[1]. Our new derivation computes the linear response of the energy…Giovanni Vignale, Junren Shi, Di Xiao et al.·May 14, 2026SaveLearn
Depletion-mode N-polar AlN-based high electron mobility transistors with improved on/off ratiosWe report N-polar AlN-based high-electron mobility transistors (HEMTs) with a GaN channel thickness of 5.2 nm on N-polar AlN on sapphire. The threshold voltage is around -2.4 to -3.0 V with…Xu Yang, Sheng Zhang, Ke Wei et al.·May 14, 2026SaveLearn
Unified definition of ferroelectricityRecent theoretical and experimental advances in quantum ferroelectrics suggest that ferroelectricity can also emerge in non-polar space group, highlighting the limitations of conventional polar space…Wei Luo, Shihan Deng, Hongjun Xiang et al.·May 14, 2026SaveLearn
Machine-learning-identified two-dimensional van der Waals multiferroics for four-state nonvolatile memoryTwo-dimensional (2D) van der Waals (vdW) multiferroics offer an attractive platform for four-state nonvolatile memory by combining switchable ferroelectric polarization and magnetization within a…Zhibin Tan, Tao Wang, Hao Jin·May 14, 2026SaveLearn
Automated Spin-Assisted Layer-by-Layer Epitaxy Produces Highly Oriented Mixed-Linker MOF Thin FilmsControl over crystallographic orientation in metal-organic framework (MOF) thin films is crucial for exploiting their anisotropic properties in sensing, catalysis, and separation. Achieving…Eleonora Afanasenko, Benedetta Marmiroli, Behnaz Abbasgholi-NA et al.·May 14, 2026SaveLearn
Composition dependence of the critical Rayleigh number curve for macrosegregation in multicomponent metal alloysConvective instabilities in the semi-solid mushy zone can trigger channel formation that leads to defects known as freckles, channel segregates and A-type segregates. In the present work,…Owain S. Houghton, Adrian S. Sabau, Gregory B. Olson·May 14, 2026SaveLearn
Correcting hybrid density functionals to model Y6 and other non-fullerene acceptorsRecently developed fused-ring electron-acceptors such as Y6 (BTP-4F) have strong oscillator strength, good charge-carrier transport and a small bandgap. They therefore have enormous current technical…Tom Ward, Isabel Creed, Tim Rein et al.·May 14, 2026SaveLearn
A ReaxFF-based thermomechanical analysis of N-carbophenes: phase-change, thermal expansion, and high temperature synthesis pathwayN-carbophenes are a class of two-dimensional covalent organic frameworks with potential for solid-state gas storage and as 2D topological materials. Previous studies have demonstrated that variations…Chad E. Junkermeier, Kat Lavarez, R. Martin Adra et al.·May 14, 2026SaveLearn
The prospects of nonthermal magnetization switching in near-compensated rare earth iron garnetsUltrafast spin dynamics in a magnetically compensated rare earth iron garnet film driven by femtosecond optical pulses through the inverse Faraday effect is theoretically investigated. Numerical…N. I. Gribova, D. O. Ignatyeva, N. A. Gusev et al.·May 14, 2026SaveLearn
Inter-defect interactions, oxygen-vacancy distribution, and oxidation in acceptor-doped ABO3 perovskitesThe effects of inter-defect interaction and impurity disorder on defect thermodynamics, local ion coordination, and oxidation in acceptor-doped wide-gap ABO3 perovskites are explored using the…L. P. Putilov, M. Z. Uritsky, V. I. Tsidilkovski·May 14, 2026SaveLearn