arXiv subjects

Xianyong Ding

Publications and source records attributed to Xianyong Ding.

10 recordsLinked to original sources

arXiv2026

Unusually high phonon thermal conductivity in the Weyl semimetal TaP: A comparative study with TaAs

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 its metallic character, TaP exhibits an exceptionally high phonon thermal conductivity ($κ_{\rm ph}$) of 162 Wm$^{-1}$K$^{-1}$ at room temperature, surpassing its electronic counterpart by nearly an order of magnitude. This anomalously high $κ_{\rm ph}$ arises from the combined effects of Weyl electronic structure, acoustic phonon bunching, and a large low-high frequency phonon gap, which together suppress phonon-electron and three-phonon scattering. The linearly dispersing bands near the Fermi level yield a low electronic density of states, limiting both electrical conductivity and electronic thermal transport in these compounds. By further surveying a broad range of topological semimetals, we show that the prominence of phonon thermal transport is a universal characteristic of this material class. Our work provides deeper insight into thermal transport mechanisms in topological semimetals and broadens the scope for discovering metals with high thermal conductivity.

cond-mat.mtrl-sci↗

arXiv2025

Anharmonicity-driven phonon avoided crossing and anomalous thermal transport in nodal-line semimetal ZrSiS

Understanding thermal and electrical transport in topological materials is essential for advancing their applications in quantum technologies and energy conversion. Herein, we employ first-principles calculations to systematically investigate phonon and charge transport in the prototypical nodal-line semimetal ZrSiS. The results unveil that anharmonic phonon renormalization results in the pronounced softening of heat-carrying phonons and suppressed lattice thermal conductivity ($κ_{\rm L}$). Crucially, anharmonic effects are found to noticeably weaken Zr-S interactions, triggering avoided-crossing behavior of low-frequency optical phonons. The combination of phonon softening and avoided crossing synergistically reduces phonon group velocities, yielding a 16\% suppression in $κ_{\rm L}$ along the $c$-axis at room temperature. Contrary to conventional metals, we discover that the lattice contribution to thermal conductivity in ZrSiS is abnormally large, even dominating heat conduction along the $c$-axis. This unusual behavior results in a substantial deviation of the Lorenz number from the Sommerfeld value -- exceeding it by up to threefold -- thereby challenging the validation of standard Wiedemann-Franz law for thermal conductivity estimation. Moreover, our calculations demonstrate that ZrSiS exhibits exceptional electrical conductivity, attributed to its topological electronic Dirac states that account for both high Fermi velocities and weak electron-phonon coupling. This study provides critical insights into the electrical and thermal transport mechanisms in ZrSiS and highlights the importance of anharmonic effects in the lattice dynamics and thermal transport of metallic materials.

cond-mat.mtrl-sci↗

arXiv2024

Controllable Weyl Nodes and Fermi Arcs from Floquet Engineering Triple Fermions

Floquet engineering with periodic driving as a powerful tool for designing desirable topological states has been the subject of intense recent studies. Here, we present the application of Floquet engineering to investigate evolution of topological triple fermions under irradiation of circularly polarized light (CPL), a phenomenon that currently remains a mystery. By using first-principles calculations and Floquet theorem, we demonstrate that WC-type TiO and its analogues are promising candidates for Floquet engineering of triple fermions. The symmetry analysis reveals that the electric field of CPL can break the specific symmetries, such as the time-reversal symmetry and its combination of spatial symmetries, inducing a transition to a flexibly controllable Weyl semimetallic phase. The survived spatial symmetry, controlled by light, guarantees that the Weyl nodes are located along the high-symmetry line or in high-symmetry planes in momentum space. Our findings focusing on Floquet engineering in realistic materials featured by triple fermions would facilitate both theoretical and experimental interest.

cond-mat.mtrl-sci↗

arXiv2024

Abundant surface-semimetal phases in three-dimensional obstructed atomic insulators

Three-dimensional obstructed atomic insulators (OAIs) are characterized by the appearance of floating surface states (FSSs) at specific surfaces. Benefiting from this feature, our study here shows the presence of abundant surface-semimetal phases in 3D OAIs. The symmetries of obstructed Wannier charge centers ensure the degeneracy of such FSSs at high-symmetry points or invariant lines in the surface Brillouin zone. Utilizing topological quantum chemistry theory, we identify a carbon allotrope with a body-centered tetragonal structure, named bct-C20, as an ideal candidate for realizing different kinds of surface-semimetal phases. For the (001)surface of bct-C20, there are four in-gap FSSs, and these four FSSs form two kinds of surface Dirac cones, i.e., topological Dirac cones with linear dispersion and symmetry-enforced quadratic Dirac cones. The band topology of a surface Dirac cone is captured by the effective surface Hamiltonian and the emergence of hinge states. Moreover, the existence of the surface-nodal-line state is also discussed. This work reports an approach to obtain d-dimensional semimetal phases from the surface states of (d + 1)-dimensional systems, which is of great significance for the studies in revealing topological states and their practical applications in high-dimensional crystals.

cond-mat.mtrl-sci↗

arXiv2024

Strain-driven phonon topological phase transition impedes thermal transport in titanium monoxide

Topological phonon states in crystalline materials have attracted significant research interests due to their importance for fundamental physical phenomena, yet their implication on phonon thermal transport remains largely unexplored. Here, we use density functional theory calculations and symmetry analyses to explore topological phonon phase transitions under uniaxial strains and their tuning effects on thermal transport in titanium monoxide (TiO). Our calculation shows that application of 10% tension significantly diminishes lattice thermal conductivity of TiO by 77% and 66% along the a and c axes, respectively, at room temperature. This suppression is found to result largely from the breaking of symmetry protected degeneracy of acoustic branches, which induces a substantial enhancement of phonon scattering phase space due to the easier fulfillment of scattering selection rules. Our study provides evidence for the importance of phononic band topology in modulating thermal conductivity and offers a promising route towards controlling solid-state heat transport.

physics.comp-ph↗

arXiv2024

Anomalous thermal transport and high thermoelectric performance of Cu-based vanadate CuVO3

Thermoelectric (TE) conversion technology, capable of transforming heat into electricity, is critical for sustainable energy solutions. Many promising TE materials contain rare or toxic elements, so the development of cost-effective and eco-friendly high-performance TE materials is highly urgent. Herein, we explore the thermal transport and TE properties of transition metal vanadate CuVO3 by using first-principles calculation. On the basis of unified theory of heat conduction, we uncover the hierarchical thermal transport feature in CuVO3, where wave-like tunneling makes a significant contribution to the lattice thermal conductivity (\k{appa}l) and result in the anomalously weak temperature dependence of \k{appa}l. This is primarily attributable to the complex phononic band structure caused by the heterogeneity of Cu-O and V-O bonds. Simultaneously, we report a high power factor of 5.45 mW K-2 m-1 realized in hole-doped CuVO3, which arises from a high electrical conductivity and a large Seebeck coefficient enabled by the multiple valleys and large electronic density of states near the valence band edge. Impressively, the low \k{appa}l and the high power factor make p-typed CuVO3 have ZT of up to 1.39, with the excellent average ZT above 1.0 from 300 to 600 K, which is superior to most reported Cu-based TE materials. Our findings suggest that CuVO3 compound is promising candidate for energy conversion applications in innovative TE devices.

physics.comp-ph↗

arXiv2024

Half-Metallic Ferromagnetic Weyl Fermions Related to Dynamic Correlations in the Zinc-blende Compound VAs

The realization of 100\% polarized topological Weyl fermions in half-metallic ferromagnets is of particular importance for fundamental research and spintronic applications. Here, we theoretically investigate the electronic and topological properties of the zinc-blende compound VAs, which was deemed as a half-metallic ferromagnet related to dynamic correlations. Based on the combination of density functional theory and dynamical mean field theory, we uncover that the half-metallic ferromagnet VAs exhibit attractive Weyl semimetallic behaviors with twelve pairs of Weyl points, which are very close to the Fermi level. Meanwhile, we also investigate the magnetization-dependent topological properties; the results show that the change of magnetization directions only slightly affects the positions of Weyl points, which is attributed to the weak spin-orbital coupling effects. The topological surface states of VAs projected on semi-infinite (001) and (111) surfaces are investigated. The Fermi arcs of all Weyl points are clearly visible on the projected Fermi surfaces. Our findings suggest that VAs is a fully spin-polarized Weyl semimetal with many-body correlated effects for spintronic applications.

cond-mat.mtrl-sci↗

arXiv2023

Robustness of Half-Integer Quantized Hall Conductivity against Disorder in an Anisotropic Dirac Semimetal with Parity Anomaly

Two-dimensional Dirac semimetals with a single massless Dirac cone exhibit the parity anomaly. Usually, such a kind of anomalous topological semimetallic phase in real materials is unstable where any amount of disorder can drive it into a diffusive metal and destroy the half-integer quantized Hall conductivity as an indicator of parity anomaly. Here, based on low-energy effective model, we propose an anisotropic Dirac semimetal which explicitly breaks time-reversal symmetry and carries a half-integer quantized Hall conductivity. This topological semimetallic phase can be realized on a deformed honeycomb lattice subjected to a magnetic flux. Moreover, we perceptively investigate the disorder correction to the Hall conductivity. The results show that the effects of disorder can be strongly suppressed and thereby the nearly half-integer quantization of Hall conductivity can exist in a wide region of disorder, indicating that our proposed anisotropic Dirac semimetal is an exciting platform to investigate the parity anomaly phenomena.

cond-mat.mes-hall↗

arXiv2023

Controllable Weyl nodes and Fermi arcs in a light-irradiated carbon allotrope

The precise control of Weyl physics in realistic materials oers a promising avenue to construct accessible topological quantum systems, and thus draw widespread attention in condensed-matter physics. Here, based on rst-principles calculations, maximally localized Wannier functions based tight-binding model, and Floquet theorem, we study the light-manipulated evolution of Weyl physics in a carbon allotrope C6 crystallizing a face-centered orthogonal structure (fco-C6), an ideal Weyl semimetal with two pairs of Weyl nodes, under the irradiation of a linearly polarized light (LPL). We show that the positions of Weyl nodes and Fermi arcs can be accurately controlled by changing light intensity. Moreover, we employ a low-energy eective k p model to understand light-controllable Weyl physics. The results indicate that the symmetry of light-irradiated fco-C6 can be selectively preserved, which guarantees that the light-manipulated Weyl nodes can only move in the highsymmetry plane in momentum space. Our work not only demonstrates the ecacy of employing periodic driving light elds as an ecient approach to manipulate Weyl physics, but also paves a reliable pathway for designing accessible topological states under light irradiation.

physics.comp-ph↗

arXiv2023

Temperature-Dependent and Magnetism-Controlled Fermi Surface Changes in Magnetic Weyl Semimetals

The coupling between band structure and magnetism can lead to intricate Fermi surface modifications. Here we report on the comprehensive study of the Shubnikov-de Haas (SdH) effect in two rare-earth-based magnetic Weyl semimetals, NdAlSi and CeAlSi$_{0.8}$Ge$_{0.2}$. The results show that the temperature evolution of topologically nontrivial Fermi surfaces strongly depends on magnetic configurations. In NdAlSi, the SdH frequencies vary with temperature in both the paramagnetic state and the magnetically ordered state with a chiral spin texture, but become temperature independent in the high-field fully polarized state. In CeAlSi$_{0.8}$Ge$_{0.2}$, SdH frequencies are temperature-dependent only in the ferromagnetic state with magnetic fields applied along the $c$ axis. First-principles calculations suggest that the notable temperature and magnetic-configuration dependence of Fermi surface morphology can be attributed to strong exchange coupling between the conduction electrons and local magnetic moments.

cond-mat.str-el↗