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Xiao-Ping Li

Publications and source records attributed to Xiao-Ping Li.

At least 19 recordsLinked to original sources

Charge-Density-Wave Phase Selection by Janus-Induced Intrinsic Strain in Monolayer NbSSiAs$_2$

Controlling phase selection among competing charge-density-wave (CDW) instabilities remains challenging in two-dimensional materials. Here, first-principles calculations show that Janus-induced intrinsic tensile strain redirects the off-M soft-mode tendency of NbS$_2$ to the M point in NbSSiAs$_2$, selecting a $2\times2$ CDW reconstruction. Electron-phonon coupling analysis identifies momentum-selective coupling between Nb-derived states and a longitudinal acoustic mode as the origin of the M-point instability. The reconstructed phase hosts two nearly degenerate Nb-trimerized configurations whose relative stability is tuned by biaxial strain. Both configurations retain phonon-mediated superconductivity on the 6-7 K scale, indicating the coexistence of CDW order and superconductivity. Compressive strain favors the 1+3-hollow configuration and induces a band-inverted, $Z_2$-nontrivial state while preserving superconductivity. Together, these results identify Janus-induced intrinsic strain as an internal structural route for CDW phase selection, whereas external strain provides access to a regime in which CDW order, topology, and superconductivity coexist.

cond-mat.mtrl-sci

Quadratic piezoelectricity from stacking-engineered interference in multilayer sliding ferroelectrics

Designing nonlinear piezoelectricity requires suppressing the linear piezoelectric coefficient without extinguishing higher-order electromechanical response, yet a general and reconfigurable route remains lacking. Here we introduce stacking-engineered piezoelectric interference as such a mechanism in multilayer sliding ferroelectrics. Combining first-principles calculations with a generalized Ginzburg--Landau framework, we show that each interlayer gap acts as a local piezoelectric channel whose sign and magnitude are determined by stacking. Constructive interference between same-signed channels produces a linear-dominated response, whereas destructive interference between oppositely signed channels suppresses the linear coefficient while preserving a finite quadratic response. Representative MoS$_2$ and NiTe$_2$ multilayers approach the parabolic limit, with BAAC-stacked MoS$_2$ reducing the linear-to-quadratic crossover strain by a factor of 25 relative to CBA-stacked MoS$_2$. Experimentally accessible tetralayer MoS$_2$ sliding pathways further connect linear-dominated, quadratic-dominated and sign-inverted states. Here, we identify stacking-engineered interference as a design principle for programmable nonlinear electromechanics in layered materials.

cond-mat.mtrl-sci

Symmetry-Selective Strain Control of Spin-Momentum Locking and Spin Transport in Two-Dimensional Pentagonal Altermagnets

Altermagnets are compensated magnets featuring momentum-dependent nonrelativistic spin splitting generated by nontrivial operations connecting opposite-spin sublattices. A direct symmetry-based route to control this spin splitting is to modify the real-space operations that define the altermagnetic spin-momentum locking (SML). Here, we develop a strain-resolved symmetry framework for two-dimensional pentagonal altermagnets, classifying whether uniaxial and shear strain tensors preserve, reconstruct, or eliminate the SML. Using the above criterion combined with first-principles screening, we identify 94 stable altermagnetic candidates from 3330 materials. These candidates cover all type-III spin Laue groups of orthorhombic lattices and are classified into three strain-response types: Type-I preserves the SML; Type-II reconstructs the SML through partial symmetry breaking while retaining essential altermagnetic features; and Type-III destroys the altermagnetic SML. Representative materials further demonstrate this classification: ferroelastic $\alpha$-CoS$_2$ exhibits ferroelastically switchable SML and reverses the sign of the off-diagonal spin conductivity; shear-strained \(\alpha\)-CoP\(_2\) undergoes a \(g\)- to \(d\)-wave reconstruction of the SML, activating off-diagonal spin conductivity; and uniaxially strained FeSSe realizes strain-selected spin-valley transport. This work provides theoretical and material guidance for strain-controlled transport in two-dimensional orthorhombic altermagnets.

cond-mat.mtrl-sci

Enhanced superconductivity in atomically thin noble metals: From quantum confinement to interface-induced Lifshitz transition

Unlocking superconductivity in intrinsically non-superconducting noble metals (Au, Ag, Cu) represents a fundamental challenge in low-dimensional physics. While quantum confinement in the atomically thin limit is known to trigger emergent superconductivity, strategies to amplify this marginal effect to experimentally accessible temperatures remain a key open question. Using first-principles calculations, we establish a unified framework linking intrinsic confinement effects with interface engineering in noble metal films. We reveal that intrinsic superconductivity is element-specific: it is suppressed in Ag by a stiff phonon spectrum, but emerges in trilayer Cu ($T_{\rm C} \approx 0.78$ K) and pentalayer Au ($0.63$ K) driven by confinement-induced density-of-states (DOS) enhancement and phonon softening, respectively. In h-BN/Cu(111) heterostructures, $T_{\rm C}$ is critically dictated by the interfacial stacking configuration. We identify the thermodynamically stable N-bonded interface as a reliable platform for accessible superconductivity ($T_{\rm C} \approx 3.23$ K), whereas manipulating the system into a metastable B-bonded configuration boosts $T_{\rm C}$ to $7.00$ K. This enhancement originates from a B-bonded-induced Lifshitz transition, where the Fermi surface forms a tangential contact with the Brillouin zone boundary at the M point, enhancing electron-phonon coupling beyond DOS effects. Our work unifies the understanding of intrinsic two-dimensional superconductivity with atomistic interface design, offering a blueprint for functionalizing noble metals as emergent superconductors.

cond-mat.supr-con

Weyl-Dirac nodal line phonons with type-selective surface states

The band complex formed by multiple topological states has attracted extensive attention for the emergent properties produced by the interplay among the constituent states. Here, based on group theory analysis, we present a scheme for rapidly identifying the Weyl-Dirac nodal lines (a complex of Weyl and Dirac nodal lines) in bosonic systems. We find only 5 of the 230 space groups host Weyl-Dirac nodal line phonons. Notably, the Dirac nodal line resides along the high-symmetry line, whereas the Weyl nodal line is distributed on the high-symmetry plane and is interconnected with the Dirac nodal line, jointly forming a composite nodal network structure. Unlike traditional nodal nets, this nodal network exhibits markedly distinct surface states on different surfaces, which can be attributed to the fundamental differences in the topological properties between the Weyl and Dirac nodal lines. This unique property thus allows the material to present distinct surface states in a termination-selective manner. Furthermore, by first-principles calculations, we identify the materials NdRhO$_{3}$ and ZnSe$_{2}$O$_{5}$ as candidate examples to elaborate the Weyl-Dirac nodal line and their related topological features. Our work provides an insight for exploring and leveraging topological properties in systems with coexisting multiple topological states.

cond-mat.mes-hall

Manipulating Anomalous Transport via Crystal Symmetry in 2D Altermagnets

Anomalous transports, including the anomalous Hall effect (AHE) and anomalous Nernst effect (ANE), are typical manifestations of time-reversal-symmetry-breaking responses in materials. In general, the two Hall states with opposite Hall conductivities can be regarded as time-reversal pairs coupled to magnetic order, and switching between them relies on reversing the magnetization via an external magnetic field or electric current. Here, we introduce a approach for manipulating anomalous transport through crystal symmetry engineering in two-dimensional (2D) altermagnetic systems. Based on symmetry analysis, we demonstrate that 2D altermagnets (AM) with out-of-plane Néel vectors will not host any anomalous Hall transport. Remarkably, breaking the symmetry connecting the two magnetic sublattices, an anomalous Hall response can emerge immediately, and the signs of the anomalous Hall and anomalous Nernst conductivities can be flexibly controlled by the symmetry-breaking term, thereby realizing tunable sign-reversible anomalous transport. Furthermore, the feasibility of the theoretical scheme is further verified by explicit lattice-model construction. Using first-principles calculations, we investigate the realization of crystal symmetry-controlled anomalous transport in a 2D AM material Cr$_{2}$O$_{2}$. The results indicate that Cr$_{2}$O$_{2}$ with out-of-plane Néel vectors can sequentially exhibit the AHE and quantum anomalous Hall effect (QAHE) under continuous uniaxial strain. Interestingly, the sign reversal between these two effects can be achieved by simply rotating the strain direction by C$_{4z}$ symmetry. The corresponding ANE and its sign reversal are also revealed. Our findings provide a new strategy to manipulate anomalous transport, and should have significant potential applications.

cond-mat.mes-hall

Ferroelectrically Controlled Chirality Switching of Weyl Quasiparticles

Weyl quasiparticles, as gapless low-energy excitations with nontrivial chirality, have garnered extensive interest in recent years. However, archieving effective and reversible control over their chirality (topological charge) remains a major challeng due to topological protection. In this work, we propose a ferroelectric mechanism to switch the chirality of Weyl phonons, where the reversal of ferroelectric polarization is intrinsically coupled to a simultaneous reversal of the chirality of Weyl points. This enables electric-field-driven control over the topological properties of phonon excitations. Through a comprehensive symmetry analysis of polar space groups, we identify 27 groups capable of hosting symmetry-protected Weyl phonons with chiral charges $C = 1$, $2$, and $3$, whose chirality can be reversed via polarization switching. The first-principles calculations are performed to screen feasible material candidates for each type of chirality, yielding a set of prototypical ferroelectric compounds that realize the proposed mechanism. As a representative example, K$_2$ZnBr$_4$ hosts the minimal configuration of two pairs of Weyl phonons. Upon polarization reversal, the chirality of all Weyl points is inverted, accompanied by a reversal of associated topological features such as Berry curvature and surface arcs. These findings provide a viable pathway for dynamic, electrical control of topological band crossings and open new avenues for chirality-based phononic applications.

cond-mat.mtrl-sci

Sliding Ferroelectrics Induced Hybrid-Order Topological Phase Transitions

We propose ferroelectric layer sliding as a new approach to realize and manipulate topological quantum states in two-dimensional (2D) bilayer magnetic van der Waals materials. We show that stacking monolayer ferromagnetic topological states into layer-spin-locked bilayer antiferromagnetic structures, and introducing sliding ferroelectricity leads to asynchronous topological evolution of different layers (spins) owing to existence of polarization potentials, thereby giving rise to rich layer-resolved topological phases. As a specific example, by means of a lattice model, we show that a bilayer magnetic 2D second order topological insulator (SOTI) reveals an unrecognized spin-hybrid-order topological insulator after undergoing ferroelectric sliding. Interestingly, in such phase, the spin-up (top layer) and spin-down (bottom layer) channels exhibit first-order and second-order topological properties, respectively. Moreover, other topological phases such as SOTI, quantum spin Hall insulator, quantum anomalous Hall insulator, and trivial insulator can also emerge through changes in the parameters of the system, and the relevant topological indices are also discussed. In terms of materials, based on first principles calculations, we predict material ScI2 can serve as an ideal platform to realize our proposal. Further, we predict that the anomalous Nernst effect of these several topological phases exhibits distinct differences, and therefore can be used as a signal for experimentally probing.

cond-mat.mtrl-sci

Two-dimensional Dual-Switchable Ferroelectric Altermagnets: Altering Electrons and Magnons

Ferroelectric altermagnets (FEAMs) offer unique magnetoelectric coupling properties by combining the characteristics of both antiferromagnets and ferromagnets, yet their multifunctional electric control remains largely unexplored. Here, we introduce and investigate a scenario for the simultaneous electrical switching of electronic spin and magnonic chirality splitting in two-dimensional FEAMs. Based on the C2DB database, employing symmetry analysis and first-principles calculations, we study prototypical candidates CrPS$_3$ and V$_2$I$_2$O$_2$BrCl. We identify the mechanism: ferroelectricity arises from asymmetric displacements (P along $z$ in CrPS$_3$, V along the $xy$-direction in V$_2$I$_2$O$_2$BrCl), which inherently couples electric polarization to both electronic and magnonic degrees of freedom by retaining [C$_2$$||$M] symmetry. Our calculations explicitly demonstrate that reversing the ferroelectric polarization concurrently switches the sign of the electronic spin splitting and chirality of magnonic modes. This shows these materials as dual-switchable FEAMs, enabling unified electrical manipulation of electron and magnon properties. A potentially experimentally detectable method via the magneto-optical Kerr effect was derived. This work provides a materials-specific realization and theoretical basis for designing novel electrically controlled multifunctional spintronic, spin caloritronic, and magnonic devices.

cond-mat.mtrl-sci

Essentially degenerate hidden nodal lines in two-dimensional magnetic layer groups

According to the theory of group representations, the types of band degeneracy can be divided into accidental degeneracy and essential degeneracy. The essentially degenerate nodal lines (NLs) are typically resided on the high-symmetry lines of the Brillouin zone. Here, we propose a type of NL in two dimension that is essentially degenerate but is hidden within the high-symmetry planes, making it less observable, dubbed a hidden-essential nodal line (HENL). The existence of HENL is guaranteed as long as the system hosts a horizontal glide-mirror symmetry, hence such NLs can be widely found in both non-magnetic and magnetic systems. We perform an exhaustive search over all 528 magnetic layer groups (MLGs) for HENL that can be enforced by glide-mirror symmetry with both spinless and spinfull systems. We find that 122 candidate MLGs host spinless HENL, while 63 candidate MLGs demonstrate spinful HENL. In addition, we reveal that horizontal mirror and time-reversal symmetry in type-II and type-IV MLGs with spin-orbital coupling can enforce HENL formed. The 15 corresponding candidate MLGs have also been presented. Furthemore, we derive a few typical lattice models to characterize the existence for the HENL. For specific electronic fillings in real materials, namely 4$N$+2 in spinless systems (and 2$N$+1 in spinful systems), the presence of the HENLs in candidate MLGs is required regardless of the details of the systems. Using \emph{ab-initio} calculations, we further identify possible material candidates that realize spinless and spinful HENL. Moreover, spinful HENLs exhibit a novel persistent spin texture wih the characteristic of momentum-independent spin configuration. Our findings uncover a new type of topological semimetal state and offer an ideal platform to study the related physics of HENLs.

cond-mat.mtrl-sci

Cornertronics in Two-Dimensional Second-Order Topological Insulators

Traditional electronic devices rely on the electron's intrinsic degrees of freedom (d.o.f.) to process information. However, additional d.o.f. like the valley, can emerge in the low-energy states of certain systems. Here, we show that the quantum dots (QDs) constructed from two-dimensional (2D) second-order topological insulators (SOTI) posses a new kind of d.o.f., namely corner freedom, related to the topological corner states that reside at different corners of the systems. Since the corner states are well separated in real space, they can be individually and intuitively manipulated, giving rise to the concept of cornertronics. Via symmetry analysis and material search, we identify the TiSiCO-family monolayers as the first prototype of cornertronics materials, where the corner states can be controlled by both electric and optical fields, due to novel corner-layer coupling (CLC) effect and corner-contrasted linear dichroism. Furthermore, we find that the band gap of the TiSiCO nanodisk lies in the terahertz region and is robust to size reduction. These results indicate that the TiSiCO nanodisks can be used to design terahertz devices with ultrasmall size and electric-field tunable band gap. Besides, the TiSiCO nanodisks are simultaneously sensitive to both the strength and polarization of the terahertz waves. Our findings not only pave the way for cornertronics, but also open a new direction for research in 2D SOTI, QD and terahertz electronics.

cond-mat.mes-hall

Symmetry-selective quasiparticle scattering and electric field tunability of the ZrSiS surface electronic structure

3D Dirac semimetals with square-net non-symmorphic symmetry, such as ternary ZrXY (X=Si, Ge; Y=S, Se, Te) compounds, have attracted significant attention owing to the presence of topological nodal lines, loops, or networks in their bulk. Orbital symmetry plays a profound role such materials as the different branches of the nodal dispersion can be distinguished by their distinct orbital symmetry eigenvalues. The presence of different eigenvalues suggests that scattering between states of different orbital symmetry may be strongly suppressed. Indeed, in ZrSiS, there has been no clear experimental evidence of quasiparticle scattering between states of different symmetry eigenvalue has been reported at small wave vector $q$. Here we show, using quasiparticle interference (QPI), that atomic step-edges in the ZrSiS surface facilitate quasiparticle scattering between states of different symmetry eigenvalues. This symmetry eigenvalue mixing quasiparticle scattering is the first to be reported for ZrSiS and contrasts quasiparticle scattering with no mixing of symmetry eigenvalues, where the latter occurs with scatterers preserving the glide mirror symmetry of the crystal lattice, e.g., native point defects in ZrSiS. Finally, we show that the electronic structure of the ZrSiS surface, including its unique floating band surface state (FBSS), can be tuned by a vertical electric field locally applied by the tip of a scanning tunneling microscope (STM), enabling control of a spin-orbit induced avoided crossing near the Fermi level by as much as 300%.

cond-mat.mes-hall

Two-dimensional double-kagome-lattice nitrogene: a direct band gap semiconductor with nontrivial corner state

Based on first-principles calculations, we predict that nitrogen atoms can assemble into a single-layer double kagome lattice (DKL), which possesses the characteristics of an intrinsic direct band gap semiconductor, boasting a substantial band gap of 3.460 eV. The DKL structure results in a flat valence band with high effective mass and a conduction band with small effective mass comes from Dirac electrons. These distinctive band edges lead to a significant disparity in carrier mobilities, with electron mobility being four orders of magnitude higher than that of holes. The presence of flat band in DKL-nitrogene can be further discerned through the enhanced optical absorption and correlated effects as exemplified by hole-induced ferromagnetism. Interestingly, DKL-nitrogene exhibits inherent second-order topological states, confirmed by a non-trivial second Stiefel-Whitney number and the presence of 1D floating edge states and 0D corner states within the bulk band gap. Additionally, the robust N-N bonds and the lattice's bending structure ensure thermodynamic stability and mechanical stiffness. These attributes make it exceptionally stable for potential applications in nano-devices.

cond-mat.mtrl-sci

Flat-band and multi-dimensional fermions in Pb10(PO4)6O4

Employing a combination of first-principles calculations and low-energy effective models, we present a comprehensive investigation on the electronic structure of Pb$_{10}$(PO$_{4}$)$_{6}$O$_{4}$, which exhibits remarkable quasi-one-dimensional flat-band around the Fermi level that contains novel multi-dimensional fermions. These flat bands predominantly originate from $p_x/p_y$ orbital of the oxygen molecules chain at $4e$ Wyckoff positions, and thus can be well-captured by a four-band tight-binding model. Furthermore, the abundant crystal symmetry inherent to Pb$_{10}$(PO$_{4}$)$_{6}$O$_{4}$ provides an ideal platform for the emergence of various multi-dimensional fermions, including a 0D four-fold degenerated Dirac fermion with quadratic dispersion, a 1D quadratic/linear nodal-line (QNL/LNL) fermion along symmetric $k$-paths, 1D hourglass nodal-line (HNL) fermion linked to the Dirac fermion, and a 2D symmetry-enforced nodal surface (NS) found on the $k_z$=$π$ plane. Moreover, when considering the weak ferromagnetic order, Pb$_{10}$(PO$_{4}$)$_{6}$O$_{4}$ transforms into a rare semi-half-metal, which is characterized by the presence of Dirac fermion and HNL fermion at the Fermi level for a single spin channel exhibiting 100$\%$ spin polarization. Our findings reveal the coexistence of flat bands, diverse topological semimetal states and ferromagnetism within in Pb$_{10}$(PO$_{4}$)$_{6}$O$_{4}$, which may provide valuable insights for further exploring intriguing interplay between superconductivity and exotic electronic states.

cond-mat.mtrl-sci

Intrinsic and extrinsic anomalous transport properties of Heusler ferromagnets Fe$_2$CoAl and Fe$_2$NiAl from first principles

Recently, Heusler ferromagnets have been found to exhibit unconventional anomalous electric, thermal, and thermoelectric transport properties. In this study, we employed first-principles density functional theory calculations to systematically investigate both intrinsic and extrinsic contributions to the anomalous Hall effect (AHE), anomalous Nernst effect (ANE), and anomalous thermal Hall effect (ATHE) in two Heusler ferromagnets: Fe$_2$CoAl and Fe$_2$NiAl. Our analysis reveals that the extrinsic mechanism originating from disorder dominates the AHE and ATHE in Fe$_2$CoAl , primarily due to the steep band dispersions across the Fermi energy and corresponding high longitudinal electronic conductivity. Conversely, the intrinsic Berry phase mechanism, physically linked to nearly flat bands around the Fermi energy and gapped by spin-orbit interaction band crossings, governs the AHE and ATHE in Fe$_2$NiAl. With respect to ANE, both intrinsic and extrinsic mechanisms are competing in Fe$_2$CoAl as well as in Fe$_2$NiAl. Furthermore, Fe$_2$CoAl and Fe$_2$NiAl exhibit tunable and remarkably pronounced anomalous transport properties. For instance, the anomalous Nernst and anomalous thermal Hall conductivities in Fe$_2$NiAl attain giant values of 8.29 A/Km and 1.19 W/Km, respectively, at room temperature. To provide a useful comparison, we also thoroughly investigated the anomalous transport properties of Co$_2$MnGa. Our findings suggest that Heusler ferromagnets Fe$_2$CoAl and Fe$_2$NiAl are promising candidates for spintronics and spin-caloritronics applications.

cond-mat.mtrl-sci

Observation of fourfold Dirac nodal line semimetal and its unconventional surface responses in sonic crystals

Three-dimensional nodal line semimetals (NLSMs) provide remarkable importance for both enrich topological physics and wave management. However, NLSMs realized in acoustic systems are twofold bands degenerate, which are called Weyl NLSMs. Here, we first report on the experimental observation of novel Dirac NLSMs with fourfold degenerate in sonic crystals. We reveal that the topological properties of the Dirac NLSMs are entirely different than that of the conventional Weyl NLSMs. The Berry phase related to the Dirac nodal line (DNL) is 2π, which results in the surface responses of the Dirac NLSMs with two radically different situations: a torus surface state occupying the entire surface Brillouin zone (SBZ) and without any surface state in the SBZ. We further reveal that topological surface arcs caused by DNL can change from open to closed contours. The findings of Dirac NLSMs and their unique surface response may provoke exciting frontiers for flexible manipulation of acoustic surface waves.

physics.app-ph

Landau level spectrum and magneto-optical conductivity in tilted Weyl semimetal

We present a systematic investigation of the magnetoresponses of the Weyl points (WPs) with a topological charge of n = 2, 3 and 4, and with both linear and quadratic energy tilt. The linear tilt always tends to squeeze the Landau levels (LLs) of both conduction and valence bands of all the WPs, and eventually leads to LL collapse in the type-II phase. However, the quadratic energy tilt has more complex influences on the LLs of the unconventional WPs. For charge-n (n = 2, 4) WP, the influence of the quadratic tilt on the LLs of conduction and valence bands are opposite, i.e. if the LLs of conduction (valence) bands are squeezed, then that of the valence (conduction) bands are broadened, and the squeezed LL spectrum will be collapsed in type-III phase. But, the LL collapse generally can not be found in the type-III charge-3 WP. Moreover, for charge-n (n = 2, 3) WP, the quadratic tilt breaks the degeneracy of the chiral LLs regardless of the direction of the magnetic field, leading to additional optical transitions and magneto-optical conductivity peaks at low frequencies. Interestingly, the four chiral LLs in charge-4 WP are always not degenerate. Hence, there inevitably exist magneto-optical conductivity peaks at low frequencies for charge-4 WP. Since the density of state of the LL spectrum is very large, one can expect that the low-frequency magneto-optical responses in unconventional WPs would be significant and may be used for developing efficient terahertz photodetectors.

cond-mat.str-el

Phononic Obstructed Atomic Insulators with Robust Corner Modes

Higher-order topological insulators (HOTIs) are described by symmetric exponentially decayed Wannier functions at some $necessary$ unoccupied Wyckoff positions and classified as obstructed atomic insulators (OAIs) in the topological quantum chemistry (TQC) theory. The boundary states in HOTIs reported so far are often fragile, manifested as strongly depending on crystalline symmetries and cleavage terminations in the disk or cylinder geometry. Here, using the TQC theory, we present an intuitive argument about the connection between the obstructed Wannier charge centers of OAIs and the emergence of robust corner states in two-dimensional systems. Based on first-principles calculations and Real Space Invariant theory, we extend the concept of OAIs to phonon systems and thereby predict that the robust corner states can be realized in the phonon spectra of $MX_3$ ($M$=Bi, Sb, As, Sc, Y; $X$=I, Br, Cl) monolayers. The phonon corner modes in different shapes of nano-disks are investigated, and their robustness facilitates the detection in experiments and further applications. This work suggests a promising avenue to explore more attractive features of higher-order band topology.

cond-mat.mtrl-sci