Pattern formation during melting of lamellar eutecticsWe present a study of the melting dynamics of a two-phase eutectic solid. In situ, thin-sample experiments using a transparent eutectic alloy and two-dimensional phase field simulations calibrated…Rahul Nellissery Rajan, Rajesh Kumari Rajendran, Guillaume Boussinot et al.·Apr 16, 2026SaveLearn
Spin-Valley-Mismatched Altermagnet for Giant Tunneling MagnetoresistanceAltermagnet-based heterojunctions have demonstrated magnetoresistive effects in experiments, however, a predictive theoretical model for non-ferromagnetic structures has remained elusive. In this…Kun Yan, Yizhi Hu, Wei-Hua Xiao et al.·Apr 16, 2026SaveLearn
Anomalous Platinum and Oxygen Transport during Electroforming of NbOx MemristorsElectroforming of metal-oxide-metal memristors is generally attributed to the creation of oxygen-vacancy filaments within the oxide, with noble metal electrodes such as Pt and Au remaining chemically…Shimul Kanti Nath, Sanjoy Kumar Nandi, Xiao Sun et al.·Apr 16, 2026SaveLearn
First-principles study of infrared, Raman, piezoelectric and elastic properties of Mg-IV-N2 (IV = Ge, Si, Sn)Mg-IV-N2 compounds with IV=Si, Ge, Sn are ultra-wide band gap semiconductors with various potential electronic and optoelectronic applications. They share the…Sarker Md. Sadman, Walter R. L. Lambrecht·Apr 16, 2026SaveLearn
An Investigation in the Kinetic Persistence of TiO2 Polymorphs using Machine Learning Driven Pathfinding in Crystal Configuration SpaceAs the number of theoretically predicted materials continues to grow, it becomes increasingly important to assess not only their thermodynamic stability but also their kinetic viability under…Max C. Gallant, David Mrdjenovich, Kristin A. Persson·Apr 16, 2026SaveLearn
A critical assessment of bonding descriptors for predicting materials propertiesMost machine learning models for materials science rely on descriptors based on materials compositions and structures, even though the chemical bond has been proven to be a valuable concept for…Aakash Ashok Naik, Nidal Dhamrait, Katharina Ueltzen et al.·Apr 16, 2026SaveLearn
Electronic band structure and exciton properties of Pna21 CaSnN2The electronic band structure of CaSnN2 in the wurtzite-based Pna21 structure is calculated using the Quasiparticle Self-consistent (QS)GWBSE method, including ladder diagrams in the…Ilteris K. Turan, Sarker Md. Sadman, Walter R. L. Lambrecht·Apr 16, 2026SaveLearn
Generative design of inorganic materialsMaterials discovery is fundamental to advance next-generation technologies as well as for sustainable and circular economy. Beyond computational screening, generative models are efficient at finding…Jose Recatala-Gomez, Haiwen Dai, Zhu Ruiming et al.·Apr 15, 2026SaveLearn
Spatial deformation of a ferromagnetic elastic rodFerromagnetic elastic slender structures offer the potential for large actuation displacements under modest external magnetic fields, due to the magneto-mechanical coupling. This paper investigates…G. R. Krishna Chand Avatar, Vivekanand Dabade·Apr 15, 2026SaveLearn
Exascale Multi-Task Graph Foundation Models for Imbalanced, Multi-Fidelity Atomistic DataWe present an exascale workflow for materials discovery using atomistic graph foundation models built on HydraGNN. We jointly train on 16 open first-principles datasets (544+ million structures…Massimiliano Lupo Pasini, Jong Youl Choi, Kshitij Mehta et al.·Apr 15, 2026SaveLearn
Environment-dependent tight-binding models from ab initio pseudo-atomic orbital HamiltoniansAb initio pseudo-atomic orbital (PAO) Hamiltonians express the electronic structure of a solid in a compact, localized basis that spans the same Hilbert space as a conventional…Marco Buongiorno Nardelli·Apr 15, 2026SaveLearn
Ultra-high-vacuum cluster tool for epitaxial synthesis and optical spectroscopy of reactive 2D materialsThe large-area synthesis of high-crystalline-quality two-dimensional (2D) materials is at the core of novel material integration for semiconductor technology. This effort relies on developing…M. Dembecki, J. Schabesberger, M. Bissolo et al.·Apr 15, 2026SaveLearn
Configuration-dependent electronic and optical properties of 2D Mo1-xWxS2 alloys across the full composition rangeHere we analyze multiple symmetry-inequivalent atomic configurations across the entire composition range of the isovalent and isostructural MoxW1-xS2 alloy using density-functional theory…M. Szyszko, M. Birowska·Apr 15, 2026SaveLearn
Natural Language Embeddings of Synthesis and Testing conditions Enhance Glass Dissolution PredictionLong-term chemical durability of glass, crucial for immobilizing nuclear waste, is governed by glass properties such as composition, surface geometry, as well as external factors like thermodynamic…Sajid Mannan, K. Sidharth Nambudiripad, Indrajeet Mandal et al.·Apr 15, 2026SaveLearn
Twist-engineering of a robust Quantum Spin Hall phase in β-/flat bismuthene bilayer from first principlesTwist-engineering of topological phases in two-dimensional materials offers a powerful route to modulate electronic structure beyond conventional strain or chemical control. In particular, group 15…Umberto Pelliccia, Alberto M. Ruiz, Diego López-Alcalá et al.·Apr 15, 2026SaveLearn
Symmetry-protected coexistence of a nodal surface and multiple types of Weyl fermions in P63-B30The coexistence of topological states with different dimensionalities in a single crystalline system offers a unique platform to study the interplay of distinct fermionic excitations. Here,…Xiao-Jing Gao, Yanfeng Ge, Yan Gao·Apr 15, 2026SaveLearn
Magnetic Microscopy of Skyrmions in Magnetic Thin Films with Chiral OverlayersTopologically nontrivial magnetic textures such as skyrmions offer promising opportunities for spintronic applications. In recent years, it has been shown that the magnetic properties of layered…Buddhika Hondamuni, Théo Balland, Fabian Kammerbauer et al.·Apr 15, 2026SaveLearn
On phase separation and crystallization of Ge-rich GeSbTe alloys from atomistic simulations with a machine learning interatomic potentialWe developed a machine learning interatomic potential (MLIP) for Ge-rich GeSbTe alloys of interest for applications in phase change memories embedded in microcontrollers. The MLIP was generated by…Omar Abou El Kheir, Dario Baratella, Marco Bernasconi·Apr 15, 2026SaveLearn
Anion Ordering and Phase Stability Govern Optical Band Gaps in BaZr(S,Se)3Chalcogenide perovskites have emerged as promising lead free materials for photovoltaic and thermoelectric applications. Among them, BaZrS3 has attracted particular attention due to its thermal and…Erik Fransson, Michael Xu, Prakriti Kayastha et al.·Apr 15, 2026SaveLearn
A Generalized Method for Spatial Operations on Physical Properties of MatterThe physical properties of matter are typically described by coefficient matrices governed by crystal symmetry. Applying spatial operations, such as rotation, inversion, and mirror, to these matrices…Hongjin Xiong, Teng Ma·Apr 15, 2026SaveLearn
Strain-Mediated Lattice Reconstruction Enhances Ferromagnetism in Cr2Ge2Te6/WTe2 van der Waals HeterobilayersVan der Waals (vdW) heterostructures enable tailored electronic and magnetic phases by stacking atomically thin layers with pristine interfaces. Here, we investigate fully 2D Cr2Ge2Te6/WTe2…Franz Herling, Mireia Torres-Sala, Dorye L. Esteras et al.·Apr 15, 2026SaveLearn
Evidence for Umklapp electron scattering emission from metal photocathodesComparison of the measured spectral emission properties of single-crystal Cu(001) and W(111) photocathodes to established photoemission theories reveal evidence for an additional one photon emission…I-J. Shan, L. A. Angeloni, W. Andreas Schroeder·Apr 14, 2026SaveLearn
Piezomagnetic Switching of Nonvolatile Antiferromagnetic StatesProspective spintronic memory and logic devices will benefit from the negligible stray field and ultrafast magnetic dynamics inherent to antiferromagnets [1]. However, realizing isothermal,…Xilai Bao, Oleksandr V. Pylypovskyi, Huali Yang et al.·Apr 14, 2026SaveLearn
Cs4Cr7Te10: Interwoven Reconstructed Archimedean and Kagome Lattices with a Possible Phase Transition near 130 KChromium-based materials with complex lattice geometries provide an important platform for investigating correlated electronic and magnetic states. However, Cr-based compounds with unusual crystal…Zhen Zhao, Ruwen Wang, Hua Zhang et al.·Apr 14, 2026SaveLearn
Electrochemical Performance of Gold Monolayers for Lithium-Ion Batteries: A First Principles StudyBeing motivated by recent synthesis of a monolayer of gold, named goldene, from the nano-laminated ternary ceramic phase of Ti3AuC2, we are proposing two phases of goldene viz. goldene-I and…Ajay Kumar, Pritam Samanta, Prakash Parida·Apr 14, 2026SaveLearn