Surface-mediated reduction of ion-irradiation-induced damage in tungsten revealed by advanced ion channeling analysisTungsten is a leading candidate material for plasma-facing components in future fusion reactors. In this work, we integrate advanced ion channeling analysis with large-scale molecular dynamics…Xin Jin, Fredric Granberg, Kai Nordlund et al.·Jul 8, 2026SaveLearn
Effective Mass of a Migrating InterfaceInterfaces are ubiquitous in materials and play a central role in microstructural evolution and material properties. Although interface migration has been studied for more than a century and remains…Xinyuan Song, Chuang Deng·Jul 8, 2026SaveLearn
Molecular Dynamics Study of Irradiation-Induced Defect and Dislocation Evolution in Strained NickelMolecular dynamics (MD) simulations were performed to investigate the influence of mechanical strain on irradiation-induced defect and dislocation evolution in nickel single crystals subjected to…Maciej Wilczynski, Mark Fedorov, Tymofii Khvan et al.·Jul 8, 2026SaveLearn
C-BerryTrans: A C++ code for first-principles calculation of Berry-curvature-driven anomalous Hall and Nernst conductivitiesWe present C-BerryTrans, a C++ code for ab-initio calculations of Berry-curvature-driven AHC i.e., σμνAHC and ANC i.e., αμνANC. The code extracts…Vivek Pandey, Sudhir K. Pandey·Jul 8, 2026SaveLearn
Large-scale pseudopotential density functional theory calculations using orthogonalized enriched finite element basisWe present an efficient and scalable computational framework for pseudopotential Kohn-Sham density functional theory (KS-DFT) calculations using an enriched finite element (EFE) basis. The EFE basis…Avirup Sircar, Bikash Kanungo, Sambit Das et al.·Jul 7, 2026SaveLearn
Symmetry-Enforced Chiral Phonons in Altermagnets via Magnon-Phonon CouplingChiral phonons are attractive for spintronics applications, however, their zero-field generation in conventional antiferromagnets is forbidden by combined parity and time-reversal (PT)…Philipp Rieger, Markus Weißenhofer, Sergiy Mankovsky et al.·Jul 7, 2026SaveLearn
Topological charge, helicity and vorticity conservation and the reverse spin-current model in the II-nd type multifferoicsThe topological charge and its density are related to the spin vorticity, while the spin vorticity is a part of full vorticity of the medium. The full vorticity is related to an integral of motion…Pavel A. Andreev·Jul 7, 2026SaveLearn
First-Principles Investigation of the Al-V Phase DiagramThe Al-V alloy system contains a number of phases including several with complex structures and at least two exhibiting sites of partial occupation. Through electronic density functional theory-based…AKM Sadman Mahmud, Hassan Albuhairan, Marek Mihalkovic et al.·Jul 7, 2026SaveLearn
Spin-orbit magnetism in altermagnetsWhile the anomalous Hall effect was proposed as a transport fingerprint of altermagnets, it originates from the spin-orbit coupling-induced net magnetization, corresponding to a distinct magnetic…Ruojia Wang, Yuntian Liu, Renzheng Xiong et al.·Jul 7, 2026SaveLearn
Physical exact conditions as regularizers for exchange-correlation in solids and surface chemistryDensity functional theory (DFT) often is the method of choice for simulating the electronic properties of extended solids and surfaces from first principles due to a favorable compromise between…Johannes Voss·Jul 7, 2026SaveLearn
Fluctuation-Driven Enhancement of Spin-Orbit Torque near the Curie Temperature of Ultrathin FerromagnetsWe investigate how magnetic fluctuations influence spin-orbit torque in ultrathin-film magnetic heterostructures whose Curie temperature TC is suppressed by confinement. Above TC, the…Mateusz Szurek, Sergei Ivanov, Sergei Urazhdin·Jul 7, 2026SaveLearn
BatteryMat: a hierarchical machine-learning and DFT framework for average-voltage screening of lithium-ion cathode materialsDensity functional theory (DFT) predicts cathode voltages accurately but does not scale to the combinatorial chemical spaces of modern materials databases, while pure machine-learning surrogates are…Jaehyung Lee, Charles Rhys Campbell, Kent Zhang et al.·Jul 7, 2026SaveLearn
Piezoaxial coupling for strain-selected ferroaxial domain controlWe formulate a symmetry-based hierarchy of strain-derived conjugate fields for ferroaxial order, and demonstrate strain-selected ferroaxial domain control using first-principles calculations. Since…Rikuto Oiwa, Satoru Hayami·Jul 7, 2026SaveLearn
Multiscale modelling of diffusion and retention of hydrogen in multi-occupancy traps in irradiated bcc metalsWe use molecular dynamics simulations to directly compute the effective diffusivity of hydrogen gas atoms in homogeneous distributions of monovacancies in tungsten and vanadium, and voids in…Daniel Mason, Sanjeet Kaur, Samanyu Tirumala et al.·Jul 7, 2026SaveLearn
Stabilization of Stone-Wales Defects in Metal-supported GrapheneThe characteristics of graphene-metal interfaces play a decisive role in their electronic, optoelectronic, and mechanical applications. Properties such as charge transfer across the interface become…Rob H. Mason, Manuka M. S. Sinharage, Hansika I. Sirikumara et al.·Jul 7, 2026SaveLearn
Deep-learning Hamiltonian reveals twist-tunable flat bands and nonlinear photocurrents in SrTiO3 moire bilayersThe extension of moire physics to complex oxides offers new ways to manipulate electronic states, but the large oxide moire supercells make systematic first-principles calculations demanding. Here,…Meiyang Yu, Chen Shen, Ruiwen Xie et al.·Jul 7, 2026SaveLearn
High temperature ferromagnetism in epitaxial monolayers of Co-doped Fe5GeTe2Magnetic van der Waals materials have mainly been investigated in their bulk form or as few-layers flakes. Due to the challenges in producing atomically thin films, only a few have been isolated as…Jules Courtin, Fatima Ibrahim, Davide Benettin et al.·Jul 7, 2026SaveLearn
Modelling the mean inner potential of alloyed and strained materialsIn this publication, we study the influence of strain and alloying on the mean inner potential (MIP) using density functional theory (DFT) within an augmented plane waves plus local orbitals basis…Marco Schowalter, Peer Kruse, Andreas Rosenauer·Jul 7, 2026SaveLearn
Orientation-resolved ultrafast spin reorientation dynamics in ferrimagnetic DyCo5Under quasi-static conditions, ferrimagnetic DyCo5 thin films exhibit a thermally induced spin-reorientation transition, in which the equilibrium magnetization changes from an out-of-plane to an…Johanna Richter, Martin Hennecke, Martin Schmidbauer et al.·Jul 7, 2026SaveLearn
Anomalous Piezoelectricity from Polarization-Dependent Electrostriction in WurtzitesThe piezoelectric coefficient is a third-rank tensor connecting the strain or stress with the electric field or polarization, whereas the electrostriction coefficient is a fourth-rank tensor relating…Guo-Dong Zhao, Aiden Ross, Yueze Tan et al.·Jul 7, 2026SaveLearn
Efficient Bethe-Salpeter Equation Calculations Based on Numerical Atomic Orbitals and Norm-Conserving Pseudopotentials: Dual- k-Mesh StrategyWe present an efficient implementation of the Bethe--Salpeter equation (BSE) based on numerical atomic orbitals (NAOs) and norm-conserving pseudopotentials within the ABACUS+LibRPA framework. By…Ziqing Guan, Yu Cao, Min-Ye Zhang et al.·Jul 7, 2026SaveLearn
From Closed-Loop Optimization to Open Decision Making: Coupled Digital Twins for Predictive and Autonomous MicroscopyAutomated experimentation is moving from closed-loop optimization toward open decision-making, where human or AI planners must forecast the consequences of candidate actions before executing them.…Yu Liu, Boris Slautin, Ian Mercer et al.·Jul 7, 2026SaveLearn
On the limits of the energetic coupling between field dislocation mechanics and phase field crystalThis paper investigates the energetic coupling between Field Dislocation Mechanics (FDM) and the Phase Field Crystal (PFC) model proposed in Phys. Rev. B 102, 064109, 2020. While FDM correctly solves…Aymane Graini, Jorge Viñals, Manas V. Upadhyay·Jul 7, 2026SaveLearn
Stacking-Directed Polarization and Excitonic Engineering in MoS2/MoSe2 van der Waals HeterostructuresThe stacking-dependent polarization and excitonic response of MoS2/MoSe2 heterostructures were investigated using GW+BSE many-body perturbation theory. While homobilayer MoS2 exhibited a…Mohammed El Amine Miloudi, Oliver Kühn·Jul 7, 2026SaveLearn
Experimental investigation of altermagnetic order in Cr-doped FeSb2Altermagnets are a class of materials with compensated magnetic moments, in which spin sublattices are related by specific rotational symmetries other than inversion or translation. This allows…A K M Ashiquzzaman Shawon, Eoghan Downey, Shane Smolenski et al.·Jul 7, 2026SaveLearn