arXiv subjects

Wen-Han Dong

Publications and source records attributed to Wen-Han Dong.

7 recordsLinked to original sources

arXiv2026

AI-accelerated metallized $\sigma$-bonding screening for superconductor discovery

The computational discovery of phonon-mediated superconductors is hindered by the prohibitive cost of density functional perturbation theory (DFPT). Here, guided by the metallized $\sigma$-bonding picture, we introduce the $\sigma$-bonding density of states ($\sigma$DOS) as an efficient physical descriptor to identify high-transition-temperature ($T_{\mathrm{c}}$) superconductors from density functional theory (DFT)-level electronic structure without explicit DFPT calculations. The evaluation of $\sigma$DOS can be further accelerated by a deep-learning DFT Hamiltonian method, enabling efficient large-scale screening for superconductors. Screening 2 million materials, we identify B$_{13}$Se as an ambient-pressure superconductor candidate with predicted $T_{\mathrm{c}} > 40$~K, together with a family of high-$T_{\mathrm{c}}$ B$_{13}X$ candidates, supporting the effectiveness of this discovery strategy. By bridging physics priors with AI acceleration, this study delivers an efficient and generalizable route for computational materials discovery in the AI era.

physics.comp-ph↗

arXiv2026

Multiple Layer-Selective Polar Charge Density Waves in ${\rm{EuTe}}_{4}$

${\rm{EuTe}}_{4}$ is a polar charge density wave (CDW) material, with giant thermal hysteresis and non-volatile state switching under electric and optical fields, attracting great attention in recent years. However, the in-depth understanding of these anomalous phenomena remains elusive. Herein, via first-principles calculations, we reveal that the polar CDW state in ${\rm{EuTe}}_{4}$ hosts a novel layer-selective nature, wherein multiple energetically close CDW configurations coexist and exhibit low interconversion energy barriers. Monte Carlo simulations indicate that the giant thermal hysteresis in ${\rm{EuTe}}_{4}$ originates from a phase transition mainly driven by the change of configurational entropy, around which the material hosts a metastable CDW state characterized by diverse local polar configurations breaking the out-of-plane translational symmetry. The configurational composition of this metastable CDW state can be effectively controlled by electric and optical fields, thereby enabling non-volatile state switching. Our theoretical findings align well with recent experimental observations in ${\rm{EuTe}}_{4}$ and pave the way for exploring the emerging phenomena and applications of polar CDW in multilayered systems.

cond-mat.mtrl-sci↗

arXiv2025

Interstitial oxygen order and its competition with superconductivity in La$_2$PrNi$_2$O$_{7+\delta}$

High-temperature superconductivity in bilayer nickelate La$_3$Ni$_2$O$_7$ under pressure has attracted significant interest in condensed matter physics. While early samples exhibited limited superconducting volume fractions, Pr substitution for La enabled bulk superconductivity in polycrystals under pressure and enhanced transition temperatures in thin films at ambient pressure. Beyond rare-earth doping, moderate oxygen or ozone annealing improves superconductivity by mitigating oxygen vacancies, whereas high-pressure oxygen annealing leads to a trivial, non-superconducting metallic state across all pressure regimes. These findings highlight the need to elucidate both the individual and combined effects of Pr doping and oxygen stoichiometry in modulating superconductivity in bilayer nickelates. Here, using multislice electron ptychography and electron energy-loss spectroscopy, we investigate the structural and electronic properties of as-grown La$_2$PrNi$_2$O$_7$ and high-pressure-oxygen-annealed La$_2$PrNi$_2$O$_{7+\delta}$ polycrystals. We find that Pr dopants preferentially occupy outer La sites, effectively eliminating inner-apical oxygen vacancies and ensuring near-stoichiometry in as-grown La$_2$PrNi$_2$O$_7$ that is bulk-superconducting under pressure. In contrast, high-pressure oxygen annealing induces a striped interstitial oxygen order, introducing quasi-1D lattice potentials and excess hole carriers into p-d hybridized orbitals, ultimately suppressing superconductivity. This behavior starkly contrasts with cuprate superconductors, where similar interstitial oxygen ordering enhances superconductivity instead. Our findings reveal a competition between striped interstitial oxygen order and superconductivity in bilayer nickelates, offering key insights into their distinct pairing mechanisms and providing a roadmap for designing more robust superconducting phases.

cond-mat.supr-con↗

arXiv2025

Topological surface states in γ-PtBi$_2$ evidenced by scanning tunneling microscopy

For the application of topological materials, the specific location of their topological surface states with respect to the Fermi level are important. γ-PtBi2 has been demonstrated to be a Weyl semimetal possessing superconducting Fermi arcs by photoemission spectroscopy. However, the evidence of its topological surface states is lacking by scanning tunneling microscopy (STM), which should be rather sensitive to detect the surface states. Here, we show multiple STM evidences for the existence of topological surface states in γ-PtBi2. We observe not only the step-edge and screw dislocation induced quasiparticle interference fringes, originating from the electron scatterings between the Fermi arcs of γ-PtBi2, but also the back-scattering prohibition related to the spin-flip process, which is the direct evidence for the topological nature of the surface states. Moreover, we demonstrate that the topological surface states are precisely located over a narrow energy range near the Fermi level, within which sharply enhanced intensity and slow spatial decay of quasiparticle interference are observed.

cond-mat.supr-con↗

arXiv2024

Topological Woodward-Hoffmann classification for cycloadditions in polycyclic aromatic azomethine ylides

The study of cycloaddition mechanisms is central to the fabrication of extended sp2 carbon nanostructures. Reaction modeling in this context has focused mostly on putative, energetically preferred, exothermic products with limited consideration for symmetry allowed or forbidden mechanistic effects. Here, we introduce a scheme for classifying symmetry-forbidden reaction coordinates in Woodward-Hoffmann correlation diagrams. Topological classifiers grant access to the study of reaction pathways and correlation diagrams in the same footing, for the purpose of elucidating mechanisms and products of polycyclic aromatic azomethine ylide (PAMY) cycloadditions with pentacene-yielding polycyclic aromatic hydrocarbons with an isoindole core in the solid-state and on surfaces as characterized by mass spectrometry and scanning tunneling microscopy, respectively. By means of a tight-binding reaction model and density functional theory (DFT) we find topologically-allowed pathways if a product is endothermic, and topologically-forbidden if a product is exothermic. Our work unveils topological classification as a crucial element for reaction modeling for nanographene engineering, and highlights its fundamental role in the design of cycloadditions in on-surface and solid-state chemical reactions, while underscoring that exothermic pathways can be topologically-forbidden.

physics.chem-ph↗

arXiv2024

Deep-learning density functional perturbation theory

Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density functional perturbation theory (DFPT) calculations by neural networks, greatly improving the computational efficiency. Automatic differentiation is applied on neural networks, facilitating accurate computation of derivatives. High efficiency and good accuracy of the approach are demonstrated by studying electron-phonon coupling and related physical quantities. This work brings deep-learning density functional theory and DFPT into a unified framework, creating opportunities for developing ab initio artificial intelligence.

physics.comp-ph↗

arXiv2023

Hybrid nodal surface and nodal line phonons in solids

Phonons have provided an ideal platform for a variety of intriguing physical states, such as non-Abelian braiding and the Haldane model. It is promising that phonons will realize the complicated nodal states accompanying unusual quantum phenomena. Here, we propose the hybrid nodal surface and nodal line (NS+NL) phonons beyond the single-genre nodal phonons. We categorize the NS+NL phonons into two- and four-band situations based on symmetry analysis and compatibility relationships. Combining database screening with first-principles calculations, we identify the ideal candidate materials for realizing all categorized NS+NL phonons. Our calculations and tight-binding models further demonstrate that the interplay between NS and NL induces unique phenomena. In space group (SG) 113, the quadratic NL acts as a hub of the Berry curvature between two NSs, generating ribbonlike surface states (SSs). In SG 128, the NS serves as the counterpart of the Weyl NL, in which NS-NL mixed topological SSs are observed. Our findings extend the scope of hybrid nodal states and enrich the phononic states in realistic materials.

cond-mat.mtrl-sci↗