文献arxiv2026-08-19http://creativecommons.org/licenses/by/4.0/
Machine-learned models are replacing first-principles calculations across materials discovery, and physical symmetry is the central guarantee built into them. The debate over how much symmetry to hard-wire rather than learn has run on rotations, where a symmetry error is an approximation error. Som…
source:arxiv: 2608.18714
文献arxiv2026-08-19http://creativecommons.org/licenses/by/4.0/
Controlling the polarity of anomalous Nernst thermopower is a promising strategy for enhancing the performances of thermoelectric applications. However, realizing such control at room temperature (RT) in topological ferromagnets with high magnetic anisotropy (Ku) remains challenging. Here, we repor…
source:arxiv: 2608.18462
文献arxiv2026-08-19http://creativecommons.org/licenses/by/4.0/
Understanding how life-like behaviors can emerge from simple molecular assemblies and primitive compartments remains a central challenge in origins-of-life research. Synthetic minimal cells provide a bottom-up platform for investigating, from scratch, the minimal physicochemical principles underlyi…
source:arxiv: 2608.18425
文献arxiv2026-08-19http://creativecommons.org/licenses/by/4.0/
Whole-pattern fitting methods, such as Rietveld refinement, excel at extracting detailed structural, chemical, and microstructural information from powder diffraction data. Obtaining reliable results requires both considerable expertise and software-specific knowledge, and applying these methods at…
source:arxiv: 2608.17009
文献arxiv2026-08-19http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Although tremendous progress has been made in recent years in the field of polyhydride superconductors, the realization of high critical temperature superconductivity still relies on formidable high pressures. Searching for superconducting hydrides at lower pressures is of particular importance. He…
source:arxiv: 2608.15745
文献arxiv2026-08-19http://arxiv.org/licenses/nonexclusive-distrib/1.0/
We show from first principles that the altermagnet α-MnTe reconstructs its magnetic order at the Te-terminated (0001) surface. The ground state has a ferromagnetic outermost Mn bilayer in place of the bulk-continued stacking. The driver is the holes that the surface leaves on the Te mediating the e…
source:arxiv: 2608.12878
文献arxiv2026-08-19http://creativecommons.org/publicdomain/zero/1.0/
Van der Waals (vdW) ferroelectric semiconductors provide a unique platform for exploring the interplay between spontaneous polarization, electronic transport, ion migration, and photocarrier generation at the nanoscale. Here, we establish a room-temperature ferroelectric state in SnS2 and its sensi…
source:arxiv: 2608.10174
文献arxiv2026-08-19http://creativecommons.org/licenses/by/4.0/
Dendrite growth during cycling remains a critical challenge for all-solid-state batteries (SSBs), limiting the full realization of their inherent safety and high energy density. In particular, the mechanisms of continuous dendrite penetration during charge-discharge cycling remain poorly understood…
source:arxiv: 2607.15387
文献openalex2026-08-19cc-by
Abstract The quest for new superconductors is of both fundamental and technological importance. Recently, an artificial intelligence method correctly predicted PtPb3Bi to be a superconductor. In this work, we find superconductivity in the newly synthesized MPb4–xBix (M = Au, Pd, and Rh), of which P…
doi: 10.1021/acs.chemmater.6c01826source:arxiv: 2606.26258source:openalex: https://openalex.org/W7203751157
文献arxiv2026-08-19http://arxiv.org/licenses/nonexclusive-distrib/1.0/
This work introduces a theoretical framework based on the Kadanoff-Baym equations in spinor space to study ultrafast magnetization dynamics in itinerant ferromagnetic systems from first principles. By incorporating spin-orbit coupling into the ab initio Hamiltonian and generalizing the self-energie…
source:arxiv: 2605.31467
文献arxiv2026-08-19http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Hydrodynamic heat flow, where out-of-equilibrium phonons collectively drift in response to a temperature gradient, has attracted renewed interest following its experimental observation in graphite from cryogenic to room temperatures. To rapidly screen for other materials exhibiting this unconventio…
source:arxiv: 2605.17947
文献arxiv2026-08-19http://creativecommons.org/licenses/by/4.0/
Spin-active color centers are the basis of solid-state defect systems utilized in quantum technologies. Although silicon is an emerging host material for quantum defects, there is an urgent need to characterize color centers with a non-zero electron-spin ground state in this platform, in addition t…
doi: 10.1103/dnv9-dclqsource:arxiv: 2603.02644
文献arxiv2026-08-19http://arxiv.org/licenses/nonexclusive-distrib/1.0/
In this study, we numerically evaluate the learning performance of a vortex spin-torque oscillator (VSTO) with a modified free layer, called a modified VSTO (m-VSTO), in which an additional layer (AL) of smaller radius is stacked on the free layer, for physical reservoir computing. The vortex-core…
doi: 10.1016/j.jmmm.2026.174486source:arxiv: 2603.01351
文献arxiv2026-08-19http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Tip-Enhanced Raman Spectroscopy (TERS) provides nanoscale chemical fingerprints alongside high-resolution topographic mapping of molecules, offering a powerful tool for materials discovery. However, TERS image datasets are challenging to interpret and typically demand time-consuming, computationall…
source:arxiv: 2602.19932
文献arxiv2026-08-19http://creativecommons.org/licenses/by-nc-nd/4.0/
We report Beta-AlGaO/Ga2O3 tri-gate heterostructure MOSHEMTs incorporating a thin 5 nm Al2O3 gate oxide layer for improved gate control and reduced leakage. The devices were fabricated on AlGaO/GaO heterostructures grown by ozone MBE on Fe-doped Ga2O3 (010) substrates. The tri-gate MOSHEMTs, with 1…
source:arxiv: 2601.13215
文献arxiv2026-08-19http://creativecommons.org/licenses/by/4.0/
We explore the U-Ge phase diagram using thin film growth by co-deposition of U and Ge via d.c. magnetron sputtering. Using three different single crystal substrates - MgO, CaF$_2$ and SrTiO$_3$ - we have stabilised mixed phase films of mostly UGe$_3$ and UGe, with evidence of UGe$_2$ as well. At hi…
source:arxiv: 2601.13290
文献arxiv2026-08-19http://creativecommons.org/licenses/by-nc-sa/4.0/
We aim at designing language agents with greater autonomy for crystal materials discovery. While most of existing studies restrict the agents to perform specific tasks within predefined workflows, we aim to automate workflow planning given high-level goals and scientist intuition. To this end, we p…
source:arxiv: 2506.05616
文献arxiv2026-08-19http://creativecommons.org/publicdomain/zero/1.0/
The exploration of topological quantum materials for thermoelectric (TE) applications offers an opportunity to combine nontrivial electronic topology with efficient energy conversion. Topological semimetals (TSMs), including Dirac, Weyl, and nodal-line systems, can exhibit favourable transport prop…
source:arxiv: 2306.11656
文献arxiv2026-08-18http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Physics-based models of lithium-ion batteries require the open-circuit potential (OCP) of each electrode as a function of its lithiation. The multi-species multi-reaction (MSMR) model provides a compact, thermodynamically grounded description of this relationship, representing each insertion reacti…
source:arxiv: 2608.24922
文献arxiv2026-08-18http://creativecommons.org/licenses/by/4.0/
Molecular self-assembly on solid surfaces has been the subject of extensive research, motivated by both fundamental and technological interests. On the fundamental side, these studies seek to elucidate the mechanisms governing molecular self-assembly and the resulting surface structures. From an ap…
source:arxiv: 2608.24925