Materials Literature
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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(2) gauge invariance,…
The influence of the flexoelectric coupling on the fluctuations of electric polarization and elastic strains can lead to the principal changes of the dispersion law of soft optical and acoustic phonons and ferrons in a bulk van der Waals ferrielectrics. Since the size, gradient and strain effects determine phase diagr…
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 control parameter fo…
The open-shell character of Kekulé graphene nanoflakes (GNFs) is conventionally rationalized by the gain of Clar aromatic $π$-sextets upon electron unpairing. While this rule successfully explains many quinoidal diradicaloids, it treats only the maximum number of sextets and neglects the multiplicity and spatial distr…
Structural cognition research paper. Part of the Lin Xiaohei research corpus.
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 propagation, we introduce a h…
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 miniaturization, the relativel…
Structural cognition research paper. Part of the Lin Xiaohei research corpus.
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 annealing, increasing the…
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 propagation, we introduce a h…
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 annealing, increasing the…
International audience
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. However, migration and del…
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 potential (MLIP) can meet…
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 strength function to…
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. Remarkably, despite it…
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 (MADE), a novel framewo…
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. Analogous to spin-glass syst…
Polyethylene (PE) is one of the most commonly used synthetic polymers. While the synthesis and processing protocols for PE are well established, precise experimental assignment of microscopic structures at atomistic resolution (i.e., the position of each atom) remains largely limited to highly crystalline systems. Thi…
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 high temperatures, it l…