arXiv subjects

Zhilong Yang

Publications and source records attributed to Zhilong Yang.

13 recordsLinked to original sources

arXiv2026

Polarization Rotation Drives a Spin-Topological Transition in Ferroelectric Bismuth Monolayer

Bismuth monolayer is the first two-dimensional elemental ferroelectric and an appealing platform for coupling polar order to spin-orbit-driven topology. However, its microscopic switching mechanism remains elusive. Here, using first-principles lattice dynamics and symmetry-adapted mode analysis, we identify a previously overlooked rotational pathway for in-plane polarization switching. Its energy barrier is more than four times lower than that of direct reversal, naturally explaining the vortexlike domain textures observed in molecular dynamics simulations. Remarkably, this polarization rotation also drives a spin-topological transition, changing the spin Chern number from $C_s=-2$ to $0$. Directional uniaxial strain further steers the polarization orientation and tunes the associated topological transition. These results establish polarization rotation as the switching mechanism of ferroelectric Bi monolayer and as an efficient route to electrically and mechanically programmable topology in two-dimensional ferroelectrics.

cond-mat.mtrl-sci↗

arXiv2026

Hidden Chiral Ferroelectricity in AgNbO$_3$ Perovskite

AgNbO$_3$ is a lead-free perovskite with considerable potential for energy storage and optoelectronic applications, yet its low-temperature crystal structure has remained controversial. In this Letter, we revisit its low-energy structural landscape using a systematic first-principles structural search based on symmetry-adapted phonon-mode theory. We uncover a previously unreported chiral ferroelectric phase with space group $R3$, which exhibits a large spontaneous polarization and a low polarization switching barrier, enabling polarization reversal under electric fields. Crucially, the structural chirality of this phase is intrinsically locked to the ferroelectric polarization, allowing electrical control of the chiral handedness. Consequently, chiral optical responses--including circular dichroism, circular photogalvanic effect, optical activity, and second-order nonlinear optics--can be reversibly switched by an external electric field. These results not only clarify the complex low-temperature structural behavior of AgNbO$_3$ but also establish a rare purely inorganic platform for electric-field-tunable chirality, opening a pathway toward ultrafast, electrically controlled chiral optoelectronics.

cond-mat.mtrl-sci↗

arXiv2026

Majorana Zero Modes and Topological Nature in Bi2Ta3S6-family Superconductors

In this work, we report that Bi2Ta3S6-family superconductors exhibit nontrivial band topology. They possess a natural quantum-well structure consisting of alternating stacks of TaS2 and honeycomb Bi layers, which contribute superconducting and topological properties, respectively. Symmetry-based indicators $(\mathbb{Z}_4;\mathbb{Z}_{2}\mathbb{Z}_{2}\mathbb{Z}_{2})=(2;000)$ reveal that the topological nature arises entirely from the Bi layers, which belong to a quantum spin Hall phase characterized by a $p_x-p_y$ model on a honeycomb lattice. The topological zigzag (ZZ) and armchair (AC) edge states are obtained. Using VASP2KP, the in-plane $g$ factors of these topological edge states are computed from the ab initio calculations: $g_{x/y}^{\mathrm{ZZ}}=2.07/1.60$ and $g_{x/y}^{\mathrm{AC}}=0.50/0.06$. The strong anisotropy of the edge-state $g$ factors allows us to explore Majorana zero modes in the Bi monolayer on a superconductor, which can be obtained by exfoliation or molecular beam epitaxy. The relaxed structures of the Bi2Ta3Se6, Bi2Nb3S6 and Bi2Nb3Se6 are obtained. Their superconducting transition temperature $T_c$ are estimated based on the electron-phonon coupling and the McMillan formula. Furthermore, using the experimental superconducting gap $Δ$ and the computed $g$ factors, we obtain the phase diagram, which shows that the in-plane field $B_y>2.62\mathrm{ T}$ can generate corner Majorana zero modes in the Bi monolayer of the superconductor Bi2Ta3S6. A similar paradigm also applies to the Bi2Ta3S6 bulk with the emergence of Majorana hinge states. These natural quantum-well superconductors therefore offer ideal platforms for exploring topological superconductivity and Majorana zero modes.

cond-mat.supr-con↗

arXiv2025

Hidden Moiré Topology of Low-Symmetry Weyl Surfaces

Topological materials are defined by the correspondence between bulk topology and boundary states, yet this correspondence becomes enigmatic on low-symmetry surfaces where bulk and surface periodicities are inherently mismatched. Here we reveal a hidden moiré topology emerging on the (103) surface of the Weyl semimetal NdAlSi. Angle-resolved photoemission spectroscopy uncovers closed Fermi-arc loops and momentum-space moiré modulations, phenomena unanticipated in conventional topological theory. We show that these emerge from incomplete bulk projection and multi-cell interference governed by a least-common-multiple framework. Least-common-multiple guided DFT and Green's-function calculations quantitatively reproduce the observed spectra, establishing the universality of this commensuration rule. These findings transform a long-standing paradox of bulk-boundary correspondence into a new paradigm of momentum-space moiré reconstruction, bridging crystalline and quasicrystalline topologies and opening routes to flat-band engineering on complex surfaces.

cond-mat.mtrl-sci↗

arXiv2025

Strong Intra- and Interchain Orbital Coupling Leads to Multiband and High Thermoelectric Performance in Na$_2$Au$X$ ($X$ = P, As, Sb, and Bi)

The intrinsic coupling among electrical conductivity ($σ$), Seebeck coefficient ($S$), and lattice thermal conductivity ($κ_{\mathrm{L}}$) imposes a fundamental limit on the dimensionless figure of merit $ZT$ in thermoelectric (TE) materials. Increasing band degeneracy can effectively balance $σ$ and $S$, enabling a high power factor (PF, $S^{2}σ$). However, compounds with intrinsically large band degeneracy are scarce. Here, we present an unconventional strategy to realize elevated band degeneracy in zigzag-chain Na$_2$Au$X$ ($X$ = P, As, Sb, Bi) compounds by harnessing strong intra- and interchain orbital coupling. Pronounced hybridization between Au-$d_{z^{2}}$ and $X$-$p_{z}$ orbitals along the Au--$X$ zigzag chains, together with unexpectedly strong interchain $X$-$p_{x}/p_{y}$ coupling, produces a highly dispersive, multivalley valence band structure that supports an exceptional PF. Concurrently, the intrinsically weak interchain interactions arising from the quasi-one-dimensional framework, together with the weakened Au--$X$ and Au--Au bonds within the chains due to filling of $p$-$d^{*}$ antibonding states, result in an ultralow $κ_{\mathrm{L}}$. First-principles calculations combined with Boltzmann transport theory predict that $p$-type Na$_2$AuBi achieves a PF of $63.9\,μ\mathrm{W}\,\mathrm{cm}^{-1}\,\mathrm{K}^{-2}$, an ultralow $κ_{\mathrm{L}}$ of $0.49\,\mathrm{W}\,\mathrm{m}^{-1}\,\mathrm{K}^{-1}$, and a maximum $ZT$ of $4.7$ along the zigzag-chain direction at $800\,\mathrm{K}$. This work establishes a new design paradigm for high-efficiency TE materials by exploiting substantial orbital overlap in structurally weakly bonded, quasi-one-dimensional systems, opening promising avenues for the discovery and engineering of next-generation high-performance TE materials.

cond-mat.mtrl-sci↗

arXiv2025

Synergetic Enhancement of Power Factors and Suppression of Lattice Thermal Conductivities via Biaxial Strain in ScAgSe$_2$ and TmAgTe$_2$

The challenge of achieving high thermoelectric (TE) performance is mainly from the entanglement among Seebeck coefficient ($S$), electrical conductivity ($σ$), and lattice thermal conductivity ($κ_{\mathrm{L}}$). In this work, we propose a synergetic strategy of enhancing power factor (PF, $S^2σ$) and suppressing $κ_{\mathrm{L}}$ by applying a biaxial tensile strain in two silver chalcogenides ScAgSe$_2$ and TmAgTe$_2$ with TlCdS$_2$-type structure. The forbidden $p$-$d$ orbital coupling at the $Γ$ point and allowed $p$-$d$ orbital coupling at the A point and the middle of $Λ$ line leads to high electronic band dispersion along the $Γ$-A direction and a high-degeneracy valence band valley ($Λ_2$). The elongation of the Ag-Se bond under tensile strain weakens the orbital coupling between Ag-$d$ and Se/Te-$p$ orbitals and reduces the band energy at the A point, which aligns the valence band and achieving a high band degeneracy. Concurrently, the weaker Ag-Se/Ag-Te bond under a small tensile strain leads to lower phonon group velocity and strong three- and four phonon scatterings, leading to lower $κ_{\mathrm{L}}$. Our first-principles calculations combined with electron-phonon coupling analysis as well as phonon and electron Boltzmann transport equations show that applying a 3\% (2\%) tensile strain can enhance the PF along the $c$-axis of ScAgSe$_2$ (TmAgTe$_2$) by 243\% (246\%) at a carrier concentration of 3$\times$10$^{20}$ cm$^{-3}$ and reduce the $κ_{\mathrm{L}}$ by 37\% (26\%) at 300 K. Consequently, 2 $\sim$ 4 times of $ZT$ enhancement is obtained by 3\% or 1\% tensile strain in ScAgSe$_2$ (TmAgTe$_2$) at 300 K, achieving a maximum $ZT$ of 3.10 (3.62) at 800 K. Our material design strategy based on molecular orbital analysis reveals an effective route to boosting TE performance, and can be extended to other systems as well.

cond-mat.mtrl-sci↗

arXiv2025

Forbidden p-d Orbital Coupling Accelerates High-Power-Factor Materials Discovery

The intrinsic entanglement between electrical conductivity ($σ$) and the Seebeck coefficient ($S$) significantly constrains power factor (PF) enhancement in thermoelectric (TE) materials. While high valley degeneracy ($N_{\mathrm{vk}}$) effectively balances $σ$ and $S$ to improve PF, identifying compounds with high $N_{\mathrm{vk}}$ remains challenging. In this study, we develop an effective approach to rapid discover $p$-type semiconductors with high $N_{\mathrm{vk}}$ through manipulating anion-$p$ and cation-$d$ orbital coupling. By prohibiting $p$-$d$ orbital coupling at the $Γ$ point, the valence band maximum shifts away from the $Γ$ point (where $N_{\mathrm{vk}}$=1), thereby increasing $N_{\mathrm{vk}}$. Through the examination of the common irreducible representations of anion-$p$ and cation-$d$ orbitals at the $Γ$ point, we identify 7 compounds with $N_{\mathrm{vk}}$ $\ge$ 6 from 921 binary and ternary semiconductors. First-principles calculations with electron-phonon coupling demonstrate that PtP$_2$, PtAs$_2$, and PtS$_2$ exhibit exceptionally high PFs of 130, 127, and 82 $μ$Wcm$^{-1}$K$^{-2}$ at 300K, respectively, which are three to five times higher than those of the well-studied TE materials. This work not only elucidates the underlying mechanism of high $N_{\mathrm{vk}}$ formation through group theory, but also establishes an efficient high-PF material discovery paradigm, extended to more complex systems.

cond-mat.mtrl-sci↗

arXiv2024

Unconventional phonon spectra and obstructed edge phonon modes

Based on the elementary band representations (EBR), some topologically trivial materials are classified as unconventional ones (obstructed atomic limit), where the EBR decomposition of electronic states is not consistent with the atomic valence-electron band representations. In the work, we identify that the unconventional nature can also exist in phonon spectra, where the EBR decomposition of the phonon modes is not consistent with atomic vibration band representations (ABR). The unconventionality has two types: type I is on an empty site; type II is on an atom site with non-atomic vibration orbitals. Our detailed calculations show that black phosphorus (BP) and 1H-MoSe2 have unconventional both phonon spectra and electronic band structures. The BP has the type-I unconventional phonon spectrum, while 1H-MoSe2 has the type-II one. The obstructed phonon modes are obtained for two types of unconventional phonon spectra.

cond-mat.mtrl-sci↗

arXiv2024

Superconductivity in unconventional metals

Based on first-principles calculations, we demonstrate that 1H/2H-phase transition metal dichalcogenides MX2 (M=Nb,Ta; X=S,Se,Te) are unconventional metals, which have an empty-site band of $A_1'@1e$ elementary band representation at the Fermi level. The computed phonon dispersions indicate the stability of the system at high temperatures, while the presence of the soft phonon mode suggests a phase transition to the charge density wave state at low temperatures. Based on the Bardeen-Cooper-Schrieffer theory and computed electron-phonon coupling, our calculations show that the superconductivity (SC) in NbSe2 is mainly attributed to the soft phonon mode due to the half filling of the empty-site band. Accordingly, the SC has been predicted in unconventional metals TaNS monolayer and 2H-TaN2 bulk with computed $T_C=$ 10 K and 26 K respectively. These results demonstrate that the unconventional metals with partial filling of the empty-site band offer an attractive platform to search for superconductors.

cond-mat.mtrl-sci↗

arXiv2022

Direct Visualization and Manipulation of Tunable Quantum Well State in Semiconducting Nb2SiTe4

Quantum well states (QWSs) can form at the surface or interfaces of materials with confinement potential. They have broad applications in electronic and optical devices such as high mobility electron transistor, photodetector and quantum well laser. The properties of the QWSs are usually the key factors for the performance of the devices. However, direct visualization and manipulation of such states are in general challenging. In this work, by using angle-resolved photoemission spectroscopy (ARPES) and scanning tunneling microscopy/spectroscopy (STM/STS), we directly probe the QWSs generated on the vacuum interface of a narrow band gap semiconductor Nb2SiTe4. Interestingly, the position and splitting of QWSs could be easily manipulated via potassium (K) dosage onto the sample surface. Our results suggest Nb2SiTe4 to be an intriguing semiconductor system to study and engineer the QWSs, which has great potential in device applications.

cond-mat.mtrl-sci↗

arXiv2021

A programmable $k\cdot p$ Hamiltonian method and application to magnetic topological insulator MnBi$_2$Te$_4$

In the band theory, first-principles calculations, the tight-binding method and the effective $k\cdot p$ model are usually employed to investigate the electronic structure of condensed matters. The effective $k\cdot p$ model has a compact form with a clear physical picture, and first-principles calculations can give more accurate results. Nowadays, it has been widely recognized to combine the $k\cdot p$ model and first-principles calculations to explore topological materials. However, the traditional method to derive the $k\cdot p$ Hamiltonian is complicated and time-consuming by hand. In this work, we independently develop a programmable algorithm to construct effective $k\cdot p$ Hamiltonians. Symmetries and orbitals are used as the input information to produce the one-/two-/three-dimension $k\cdot p$ Hamiltonian in our method, and the open-source code can be directly downloaded online. At last, we also demonstrate the application to MnBi$_2$Te$_4$-family magnetic topological materials.

cond-mat.mtrl-sci↗

arXiv2021

Nonlinear Hall Effect in Antiferromagnetic Half-Heusler Materials

It has recently been demonstrated that various topological states, including Dirac, Weyl, nodal-line, and triple-point semimetal phases, can emerge in antiferromagnetic (AFM) half-Heusler compounds. However, how to determine the AFM structure and to distinguish different topological phases from transport behaviors remains unknown. We show that, due to the presence of combined time-reversal and fractional translation symmetry, the recently proposed second-order nonlinear Hall effect can be used to characterize different topological phases with various AFM configurations. Guided by the symmetry analysis, we obtain the expressions of the Berry curvature dipole for different AFM configurations. Based on the effective model, we explicitly calculate the Berry curvature dipole, which is found to be vanishingly small for the triple-point semimetal phase, and large in the Weyl semimetal phase. Our results not only put forward an effective method for the identification of magnetic orders and topological phases in AFM half-Heusler materials, but also suggest these materials as a versatile platform for engineering the non-linear Hall effect.

cond-mat.mes-hall↗

arXiv2020

Dynamical axion state with hidden pseudospin Chern numbers in MnBi$_{2}$Te$_{4}$-based heterostructures

Axion is a hypothetical elementary particle which was initially postulated to solve the charge conjugation-parity problem in particle physics. Interestingly, the axion state has emerged in effective theory of topological insulators and has attracted extensive attention in condensed matter physics. Time-reversal or inversion symmetry constrains the axion field $θ$ to be quantized. When both the time-reversal and inversion symmetries are broken by, say, an antiferromagnetic order, the axion field $θ$ could become unquantized and dynamical along with magnetic fluctuations, which is termed the dynamical axion field. Here, we reveal that a wide class of topological-insulator-based dynamical axion states could be distinguished from the normal-insulator-based ones by a hidden quantity derived from the pseudospin Chern number. Motivated by recent research on MnBi$_{2}$Te$_{4}$-family materials, we further show that such topological-insulator-based dynamical axion states can be hopefully achieved in MnBi$_{2}$Te$_{4}$-based heterostructures, which should greatly facilitate the study of axion electrodynamics in condensed matter physics.

cond-mat.mes-hall↗