Influence of Ni Doping on the Structural, Morphological, Optical, and Electrical Properties of Nanocrystalline Cd1-xMnxS Thin FilmsNi-doped Cd1-xMnxS (x=0.4) thin films were prepared via a cost-effective chemical bath deposition (CBD) method to investigate their suitability for optoelectronic applications. Incorporation of a…Himanshu Sharma Pathok, Padma Pani Shahu, Himanshu Kalita et al.·Apr 24, 2026SaveLearn
Sustainability-informed materials designWhile material innovation can enable sustainable development, environmental and social impacts of emerging materials are often assessed only after design choices are "locked in." Here, we…Rachel Woods-Robinson, Amalie Trewartha·Apr 24, 2026SaveLearn
Thermodynamic Modeling of Pure Elements from 0 K with Uncertainty Quantification using PyCalphad and ESPEIThermodynamic modeling of pure elements is the foundation of the CALPHAD modeling of engineering materials. Recently, multiple physics-based models have been proposed to describe Gibbs energy of pure…Alexander Richter, Abdulmonem Obaied, Irina Roslyakova et al.·Apr 24, 2026SaveLearn
Accurate calculation of Wannier centers, position matrix, and composite operators using translationally equivariant and higher-order finite differencesThe momentum-space derivatives of Bloch wavefunctions are essential for studying quantum geometry and the equilibrium and response properties of solids. In practical first-principles calculations,…Jae-Mo Lihm, Minsu Ghim, Seung-Ju Hong et al.·Apr 24, 2026SaveLearn
Micromorphic effects in an octet truss latticeElastic wave dispersion is studied in an octet truss lattice and compared with a designed rib lattice known to exhibit strong Cosserat elastic effects. Dispersion entails variation of wave speed with…K. Goyal, R. S. Lakes·Apr 24, 2026SaveLearn
Classifying magnons in itinerant ferromagnets from linear response TDDFT: Fe, Ni and Co revisitedThe magnetic excitation spectrum of itinerant magnets exhibits rich and complex spectral features that often complicate interpretation of the underlying physics. For perturbations in the long…Thorbjørn Skovhus, Thomas Olsen·Apr 24, 2026SaveLearn
Accurate Nanoscale Mapping of Electric Fields across Random Grain Boundaries in Polycrystalline Oxides Using Precession-Assisted 4D-STEMSpace charge layers (SCLs) at grain boundaries play a crucial role in modulating local electric fields and influencing the functional properties of materials, such as oxygen vacancy migration and…Sangjun Kang, Hyeyoung Cho, Maximilian Töllner et al.·Apr 24, 2026SaveLearn
Dynamic Moiré Potentials and Robust Wigner Crystallization in Large-Scale Twisted Transition Metal DichalcogenidesUnderstanding the dynamical evolution of large-scale moiré systems is crucial for connecting theoretical predictions with experimental observations. Here we develop a machine-learning-based workflow,…Yifan Ke, Chuanjing Zeng, Xinming Qin et al.·Apr 24, 2026SaveLearn
OptiMat Alloys: a FAIR, living database of multi-principal element alloys enabled by a conversational agentThe FAIR principles have transformed how computational data and workflows are shared in materials research, yet existing repositories can only serve pre-computed entries -- broad coverage is…Yang Hu, Vladyslav Turlo·Apr 23, 2026SaveLearn
Critical role of phase-dependent properties in modeling photothermal sintering of LiCoO2 cathodesPhotothermal (photonic) sintering crystallizes as-deposited amorphous LiCoO2 (LCO) cathodes for solid-state thin-film batteries using millisecond, surface-localized heating. However, process design…Yang Hu, Benoit Sklénard, Wouter Vels et al.·Apr 23, 2026SaveLearn
Nearly Complete Charge--Spin Conversion via Strain-Eliminated Fermi Pockets in d-Wave AltermagnetsIdeal d-wave altermagnets with nearly orthogonal flat Fermi surfaces enable complete spin-channel separation and 100% theoretical charge--spin conversion efficiency (CSE). The metallic altermagnet…Wancheng Zhang, Fangqi Liu, Yong Liu et al.·Apr 23, 2026SaveLearn
GEWUM: General Exploration Workflow for the Utopia of Materials: A Unified Platform for Automated Structure Generation, Selection, and ValidationThe fragmented landscape of existing computational tools often hinders the seamless integration of large-scale structure prediction with rigorous stability validation. To address this, we present…Jiexi Song, Aixian She, Changpeng Song et al.·Apr 23, 2026SaveLearn
Dynamical stability and multifunctional properties of Ni2+/Pr3+ co-doped CsPbCl3 perovskite: insights from first-principles lattice dynamics and carrier transportAll inorganic halide perovskites offer promising optoelectronic properties at low cost, but their structural softness and thermal instability limit applications. Density functional theory using the…Sikander Azam, Asif Zaman, Qaiser Rafiq et al.·Apr 23, 2026SaveLearn
Spin-polarized Energy Density Method from Spin-Density Functional TheoryThe energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into…Yang Dan, Dallas R. Trinkle·Apr 23, 2026SaveLearn
Carrier scattering considerations and thermoelectric power factors of half-HeuslersThe electronic and thermoelectric (TE) transport properties of 13 n-type and p-type half-Heusler alloys are computationally examined using Boltzmann transport. The electronic scattering times…Rajeev Dutt, Bhawna Sahni, Yao Zhao et al.·Apr 23, 2026SaveLearn
How Electrons Become Mobile in a Colossal Dielectric -- Fe2TiO5We measure the colossal permittivity in single crystal Fe2TiO5 using broadband spectroscopy in the frequency range 20 Hz - 1 MHz. The relaxation response is analyzed using a Debye-like model…M. L. McLanahan, A. P. Ramirez·Apr 23, 2026SaveLearn
Extending Hamiltonian-Adaptive Resolution Simulation to Interfaces: An Updated LAMMPS Implementation and Application to Porous SolidsMany natural phenomena involve processes that happen simultaneously at different characteristic length- and timescales. Typically, the region where the process of interest happens is affected by…Hari Haran Sudhakar, Alessandra Serva, Rocio Semino·Apr 23, 2026SaveLearn
Modeling High Entropy Alloys' Mechanical Property through Natural Language-Derived DescriptorsProcessing treatments of alloys, despite being influential to alloy properties, are often neglected in machine-learning aided alloy designs due to the difficulties in expressing this information. We…Li-Cheng Hsiao, Zi-Kui Liu, Wesley Reinhart·Apr 23, 2026SaveLearn
Direct observation of surface bandgap shrinkage and negative electronic compressibility in SrTiO3In this work, we investigate and compare the electronic structures of SrTiO3 and KTaO3 under ultraviolet (UV) light induced electron doping. Using angle-resolved photoemission spectroscopy (ARPES),…Warakorn Jindata, Trung-Phuc Vo, Chutchawan Jaisuk et al.·Apr 23, 2026SaveLearn
Amorphous Nanoconfinement Enables Self-sustaining Sabatier Reaction at Ambient ConditionsThe Sabatier reaction, the catalytic hydrogenation of CO2 into CH4, offers a cornerstone for carbon capture and utilization, and in-situ resource utilization during space exploration; however, it…Zhiyong Qiu, Cheng Li, Jinzhen Yang et al.·Apr 23, 2026SaveLearn
Neural surrogates for crystal growth dynamics with variable supersaturation: explicit vs. implicit conditioningSimulations of crystal growth are performed by using Convolutional Recurrent Neural Network surrogate models, trained on a dataset of time sequences computed by numerical integration of Allen-Cahn…Matteo Rigoni, Daniele Lanzoni, Francesco Montalenti et al.·Apr 23, 2026SaveLearn
Nickel intercalation in epitaxial graphene on SiC(0001): a novel platform for engineering two-dimensional heterostructuresTwo-dimensional (2D) magnetic materials integrated with graphene offer a compelling platform for next-generation spintronic devices, yet nickel in its 2D form remains largely unexplored, due to…Ylea Vlamidis, Stiven Forti, Antonio Rossi et al.·Apr 23, 2026SaveLearn
Emergence of a non-bulk hexagonal Fe2S2 single layer via phase transformationTwo-dimensional materials can stabilize crystal structures that are absent from their bulk counterparts, offering opportunities for materials design. Here, we report the synthesis of a previously…Affan Safeer, Wejdan Beida, Felix Oberbauer et al.·Apr 23, 2026SaveLearn
Data-Driven Thermal and Mechanical Modeling of Defective Covalent Organic FrameworksCovalent Organic Frameworks (COFs) are versatile two-dimensional (2D) materials for flexible electronics, catalysis, and sensing, owing to their tunable architectures and large surface areas.…Aleksander Szewczyk, Leonardo Medrano Sandonas, David Bodesheim et al.·Apr 23, 2026SaveLearn
Intertwined charge density wave, tunable anti-dome superconductivity, and topological states in kagome metal VSnThese years, kagome materials with 1:1 stoichiometry have garnered increasing attention, among which FeSn, CoSn, and FeGe have been the focus of current studies. However, all of them are…Shu-Xiang Qiao, Ya-Ping Li, Jie Zhang et al.·Apr 23, 2026SaveLearn