文献arxiv2026-08-23http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Synthesis of a target polymorph remains more empirical than predictive because crystallization often selects the most accessible nucleation pathway rather than the thermodynamically most stable phase. Here, we show that oxygen stoichiometry converts this empirical synthesis variable into a kinetic…
source:arxiv: 2608.22239
文献arxiv2026-08-23http://creativecommons.org/licenses/by/4.0/
The Quantum Fisher information is frequently studied in the fields of quantum sensing and quantum metrology, as it specifies the sensitivity of a sensor through the Crámer-Rao bound, and in condensed matter physics where it relates to the quantum metric. Measuring the quantum Fisher information is…
source:arxiv: 2608.22511
文献arxiv2026-08-23http://creativecommons.org/licenses/by/4.0/
A first-principles description of noncollinear magnets is challenging, and the practical behavior of genuinely noncollinear exchange-correlation approximations is largely untested. Spin-current density-functional theory (SCDFT) admits noncollinear approximations constrained by local U(1)$\times$SU(…
source:arxiv: 2608.22464
文献arxiv2026-08-23http://creativecommons.org/licenses/by-nc-nd/4.0/
In beta-gallium oxide (beta-Ga2O3), Ga-ion implantation and annealing induce abundant point defects. To overcome conventional Wigner-Seitz (WS) defect analysis limitations, a defect identification algorithm based on similarity matching and DBSCAN clustering is developed for beta-Ga2O3. It distingui…
doi: 10.1016/j.actamat.2026.122596source:arxiv: 2608.22282
文献openalex2026-08-23cc-by
Structural cognition research paper. Part of the Lin Xiaohei research corpus.
doi: 10.5281/zenodo.22061340source:openalex: https://openalex.org/W7203994538
文献openalex2026-08-23public-domain
This paper presents a modernized, advanced framework for the continuous, defect-free production of macroscopic carbon nanomaterials, evolving the mechanical concepts previously established in the "Sonic Loom" architecture. To overcome the physical limitations of atomic-scale acoustic wave propagati…
doi: 10.5281/zenodo.22062724source:openalex: https://openalex.org/W7203990934
文献openalex2026-08-23许可待确认
Abstract The development of polarization-sensitive photodetectors based on low-dimensional materials with intrinsic lattice anisotropy has paved the way for next-generation polarizer-free and integration-friendly polarization-sensitive optoelectronic devices. Despite their superiority in miniaturiz…
doi: 10.1021/acsami.6c13319source:openalex: https://openalex.org/W7203989336
文献openalex2026-08-23cc-by
Structural cognition research paper. Part of the Lin Xiaohei research corpus.
doi: 10.5281/zenodo.22061341source:openalex: https://openalex.org/W7203988005
文献openalex2026-08-23cc-by
Abstract This work proposes a passive optical radiation-damage odometer based on nitrogen-vacancy (NV⁻) centers in diamond. The concept reverses a normally undesirable radiation-induced effect: vacancies created by particle irradiation can migrate toward substitutional nitrogen during thermal annea…
doi: 10.5281/zenodo.22062818source:openalex: https://openalex.org/W7203984361
文献openalex2026-08-23public-domain
This paper presents a modernized, advanced framework for the continuous, defect-free production of macroscopic carbon nanomaterials, evolving the mechanical concepts previously established in the "Sonic Loom" architecture. To overcome the physical limitations of atomic-scale acoustic wave propagati…
doi: 10.5281/zenodo.22062725source:openalex: https://openalex.org/W7203967165
文献openalex2026-08-23cc-by
Abstract This work proposes a passive optical radiation-damage odometer based on nitrogen-vacancy (NV⁻) centers in diamond. The concept reverses a normally undesirable radiation-induced effect: vacancies created by particle irradiation can migrate toward substitutional nitrogen during thermal annea…
doi: 10.5281/zenodo.22062817source:openalex: https://openalex.org/W7203964500
文献openalex2026-08-23许可待确认
International audience
source:openalex: https://openalex.org/W7160007073
文献arxiv2026-08-23http://arxiv.org/licenses/nonexclusive-distrib/1.0/
In rocksalt-derived oxide cathodes, the local Li-migration environment around an O$_4$ tetrahedral intermediate is commonly classified by the number of face-sharing transition-metal (TM) neighbors. In LiMnO$_2$, the TM species is Mn, and 0-TM denotes the absence of face-sharing Mn neighbors. Howeve…
source:arxiv: 2608.08000
文献arxiv2026-08-23http://creativecommons.org/licenses/by/4.0/
Molecular dynamics simulation of plasma-surface interactions requires an interatomic potential that is simultaneously accurate, computationally efficient, and able to describe many elements and bonding types in reactive systems. In principle, a foundation model for machine-learned interatomic poten…
source:arxiv: 2606.21632
文献arxiv2026-08-23http://creativecommons.org/licenses/by-nc-nd/4.0/
Material strength is a classical concept with renewed importance in fracture mechanics, particularly in crack nucleation in brittle solids. We formulate material strength in finite elasticity and examine its geometric, constitutive, and symmetry-theoretic foundations. Spatial covariance requires a…
source:arxiv: 2605.01156
文献arxiv2026-08-23http://arxiv.org/licenses/nonexclusive-distrib/1.0/
In many metals, thermal transport is often dominated by electrons, although the lattice contribution can remain appreciable depending on the material. Here, through rigorous first-principles calculations, we uncover a phonon-dominated thermal transport regime in the Weyl semimetals TaAs and TaP. Re…
source:arxiv: 2601.05522
文献arxiv2026-08-23http://creativecommons.org/licenses/by/4.0/
Existing benchmarks for computational materials discovery primarily evaluate static predictive tasks or isolated computational sub-tasks. While valuable, these evaluations neglect the inherently iterative and adaptive nature of scientific discovery. We introduce MAterials Discovery Environments (MA…
source:arxiv: 2601.20996
文献arxiv2026-08-23http://creativecommons.org/licenses/by/4.0/
Disorder plays an important role in materials science, influencing material behavior across different length scales. Imperfections like vacancies, atomic substitutions, lattice distortions, and microstructural inhomogeneities, disrupt ideal periodicity thereby altering physical properties. Analogou…
source:arxiv: 2508.21621
文献arxiv2026-08-22http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Identifying atomic defects at elevated temperature is difficult because thermal fluctuations blur the local symmetry that both geometric heuristics and supervised classifiers rely on: trustworthy labels exist in low-temperature reference configurations, while the high-temperature regime where robus…
source:arxiv: 2608.22074
文献arxiv2026-08-22http://creativecommons.org/licenses/by/4.0/
Anomalous heat transport in strongly anharmonic crystalline solids poses both a fundamental challenge to the theoretical understanding and an opportunity for thermoelectric and thermal barrier coating applications. Although Green-Kubo theory reproduces experimental thermal conductivity ($κ$) at hig…
source:arxiv: 2608.21695