arXiv subjects

Jiawei Ruan

Publications and source records attributed to Jiawei Ruan.

16 recordsLinked to original sources

arXiv2026

Floquet spin-group framework and its application to light-tailored spin splitting in collinear magnets

Altermagnets combine momentum-dependent spin splitting with vanishing net magnetization, opening new opportunities for spintronics. Recent studies have shown that periodic driving by linearly or circularly polarized light, as well as by multicolor light fields, can control spin splitting in altermagnets and conventional antiferromagnets, and can even generate spin splitting patterns absent in equilibrium. Despite this progress, a unified principle connecting the dynamical symmetry of light to the symmetry of spin-split bands remains lacking, limiting the systematic design of light-induced spin structures. Here, by combining the spin group of crystals with the dynamical group of light, we establish a unified Floquet spin group framework for the study of periodically driven collinear magnets with negligible spin-orbit coupling. This framework systematically determines the allowed parity, momentum dependence, and nodal structure of spin splitting under different driving protocols. Guided by this symmetry classification, we show that odd-parity, even-parity, and mixed-parity spin splittings can be switched within the same material by tailoring the driving field. We further uncover higher-order $h$-wave and $k$-wave spin splittings in three-dimensional systems. Our work establishes a unified symmetry framework for light-controlled spin splitting and provides general principles for engineering nonequilibrium spin-band structures in altermagnets and related magnetic materials.

cond-mat.mes-hall↗

arXiv2026

Ab initio time-dependent GW approach for nonequilibrium exciton-phonon coupled dynamics across momentum space

The dynamics of optical excitations in materials generally involves intertwined electron-hole (e-h) and electron-phonon (e-ph) interactions out of equilibrium. However, a full theoretical description of such nonequilibrium dynamics requires a systematic treatment of the coherent excitonic excitations and exciton-phonon interactions across the entire crystal momentum space in real time, which remains a major challenge and out of reach for first-principles approaches. Here, we present a new ab initio time-dependent adiabatic GW methodology that incorporates full finite-momentum e-h and e-ph couplings, enabling real-time simulations of the coherently coupled exciton-phonon dynamics. The excitonic excitations are naturally described by the equation of motion of the interacting single-particle density matrix, whereas their couplings to phonons are formulated within a linear-response framework, hence the simulations can be efficiently carried out within a primitive unit cell. We demonstrate the capabilities of this new approach by investigating the direct-to-indirect exciton transitions in monolayer WSe2 in a pump-probe setup of time-resolved and angle-resolved photoemission spectroscopy. Our results reveal that the phonon-mediated ultrafast intervalley dynamics of excitons of this system is within ~0.5 ps, manifested as in-gap photoemission intensity transfer from the K-valley to the Q-valley. This work establishes a comprehensive and practical nonequilibrium Green's function framework for accurately simulating nonequilibrium and coherent excitations involving coupled excitons and phonons from first principles.

cond-mat.mtrl-sci↗

arXiv2026

Destructive interference of second harmonic generation in AA stacked MoTe$_2$/WSe$_2$

The stacking configuration of two-dimensional materials critically governs their optical and electronic responses. Monolayer transition-metal dichalcogenides (TMDC) lack inversion symmetry and exhibit exciton-enhanced second-harmonic generation (SHG). In TMDC bilayers, 60° (0°) stacking is conventionally expected to suppress (enhance) SHG owing to destructive (constructive) interference of the layer-resolved nonlinear polarizations. Here, we report an unconventional destructive SHG interference in nearly 0°-stacked (AA-stacked) MoTe2/WSe2 heterobilayers using two independent probes: atomic-resolution imaging and stacking-sensitive exciton hybridization measurements. Supported by ab initio GW and Bethe-Salpeter equation calculations, we show that distinct two-photon resonances associated with the WSe2 C exciton and the MoTe2 D exciton generate a nearly $π$ phase difference ($Δϕ$) in their second-order nonlinear susceptibilities $χ^{(2)}$, leading to the anomalous destructive interference. We further demonstrate that in small-angle twisted MoTe2/WSe2, the SHG polarization state is governed by the interplay between twist angle $α$ and phase difference $Δϕ$, and can be mapped onto trajectories on the Poincaré sphere. At excitation energies satisfying $Δϕ$ + 3$α$ = 180°, the SHG output becomes nearly circularly polarized (ellipticity ~ 0.91) and undergoes an abrupt 90° azimuthal rotation, corresponding to a geometric polarization singularity in the parameter space. Our findings open new routes for exciton-resonance engineered nonlinear photonics and stacking-resolved optical functionality in moiré materials.

cond-mat.mes-hall↗

arXiv2026

Floquet odd-parity collinear magnets

Altermagnets (AMs), recently discovered unconventional magnets distinct from both ferro- and antiferromagnets, have rapidly emerged as a prominent research topic in condensed matter physics. AMs are characterized by alternating collinear magnetic moments with zero net magnetization in real space, and spin splittings with even-parity symmetry in momentum space. However, their counterparts exhibiting odd-parity spin splittings are generally thought to be absent in collinear magnets. Here, we show that such unconventional odd-parity magnets can be induced from collinear antiferromagnets by symmetry engineering. Remarkably, using effective model analysis within Floquet-theory framework, we demonstrate that circularly polarized light irradiation of conventional antiferromagnetic lattices breaks a spin-preserving pseudo-time-reversal symmetry and induces both $p$- and $f$-wave magnets, realizing novel magnetic states dubbed Floquet odd-parity collinear magnets. Moreover, we also uncover light-induced antiferromagnetic Chern insulating states in the $f$-wave magnets. The proposed Floquet odd-parity magnet is confirmed by first-principles calculations of MnPSe$_{3}$ under circularly polarized light. Our work not only proposes a new class of unconventional magnets, but also opens an avenue for light-induced magnetic phenomena in spintronic applications.

cond-mat.mes-hall↗

arXiv2026

Exciton enhanced nonlinear optical responses in monolayer h-BN and MoS2: Insight from first-principles exciton-state coupling formalism and calculations

Excitons are vital in the photophysics of materials, especially in low-dimensional systems. The conceptual and quantitative understanding of excitonic effects in nonlinear optical (NLO) processes is more challenging compared to linear ones. Here, we present an ab initio approach to second-order NLO responses, incorporating excitonic effects, that employs an exciton-state coupling formalism and allows a detailed analysis of the role of individual excitonic states. Taking monolayer h-BN and MoS2 as two prototype 2D materials, we calculate their second harmonic generation (SHG) susceptibility and shift current conductivity tensor. We find strong excitonic enhancement requires that the resonant excitons are not only optically bright themselves, but also be able to couple strongly to other bright excitons. Our results explain the occurrence of two strong peaks in the SHG of monolayer h-BN and why the A and B excitons of MoS2 unexpectedly exhibit minimal excitonic enhancement in both SHG and shift current generation.

cond-mat.mtrl-sci↗

arXiv2025

Quantum Theory of Exciton Magnetic Moment: Interaction and Topological Effects

Combining magnetometry with optical spectroscopy has uncovered novel quantum phenomena and is emerging as a powerful probe of quantum materials. However, the theory of the magnetic response of excitons, correlated electron-hole pairs in insulators, remains incomplete due to insufficient treatment of electron-hole interactions and quantum geometric effects. In biased bilayer graphene, for instance, theoretical predictions of valley g-factors for p-excitons deviate from experiment by nearly an order of magnitude. Here, we develop a quantum theory of the exciton orbital magnetic moment, based on first-order perturbation theory within the GW plus Bethe-Salpeter Equation approach and a rigorous treatment of the position operator in the response of exciton states to a magnetic field. Our formalism reveals three distinct contributions that go beyond the heuristic approaches used in the literature: a Berry-phase-corrected single-particle electron and hole moment difference, a term from envelope-function winding linked to electron-hole relative motion, and a center-of-mass correction from exciton band quantum geometry, with the latter two being completely new effects not considered in previous studies. Our ab initio calculations yield results in excellent agreement with experiment, establishing the importance of interaction and quantum geometric effects in the magnetic response of excitons.

cond-mat.mes-hall↗

arXiv2025

Ab initio study of exciton insulator phase: Emergent $\textit{p}$-wave spin textures from spontaneous excitonic condensation

An excitonic insulator$^{1,2}$ (EI) is a correlated many-body state of electron-hole pairs, potentially leading to high-temperature condensate and superfluidity$^{3-7}$. Despite ever-growing experiments suggesting possible EI states in various materials, direct proofs remain elusive and debated. Here we address the problem by introducing an ab initio methodology, enabling the parameter-free determination of electron-hole pairing order parameter and single-particle excitations within a Bardeen-Cooper-Schrieffer (BCS)-type formalism. Our calculations on monolayer 1T'-MoS$_{2}$$^{8,9}$ reveals that it is an unconventional EI with a transition temperature ~900K, breaking spontaneously the crystal's inversion, rotation, and mirror symmetries, while maintaining odd parity and unitarity. We identify several telltale spectroscopic signatures emergent in this EI phase that distinguish it from the band insulator (BI) phase, exemplified with a giant $\textbf{k}$-dependent $\textit{p}$-wave spin texture.

cond-mat.mtrl-sci↗

arXiv2024

Janus graphene nanoribbons with a single ferromagnetic zigzag edge

Topological design of pi-electrons in zigzag-edged graphene nanoribbons (ZGNRs) leads to a wealth of magnetic quantum phenomena and exotic quantum phases. Symmetric ZGNRs typically exhibit antiferromagnetically coupled spin-ordered edge states. Eliminating cross-edge magnetic coupling in ZGNRs not only enables the realization of a new class of ferromagnetic quantum spin chains, enabling the exploration of quantum spin physics and entanglement of multiple qubits in the 1D limit, but also establishes a long-sought carbon-based ferromagnetic transport channel, pivotal for ultimate scaling of GNR-based quantum electronics. However, designing such GNRs entails overcoming daunting challenges, including simultaneous breaking of structural and spin symmetries, and designing elegant precursors for asymmetric fabrication of reactive zigzag edges. Here, we report a general approach for designing and fabricating such ferromagnetic GNRs in the form of Janus GNRs with two distinct edge configurations. Guided by Lieb's theorem and topological classification theory, we devised two JGNRs by asymmetrically introduced a topological defect array of benzene motifs to one zigzag edge, while keeping the opposing zigzag edge unchanged. This breaks structural symmetry and creates a sublattice imbalance within each unit cell, initiating a spin symmetry breaking. Three Z-shape precursors are designed to fabricate one parent ZGNR and two JGNRs with an optimal lattice spacing of the defect array for a complete quench of the magnetic edge states at the defective edge. Characterization via scanning probe microscopy/spectroscopy and first-principles density functional theory confirms the successful fabrication of Janus GNRs with ferromagnetic ground state delocalised along the pristine zigzag edge.

cond-mat.mes-hall↗

arXiv2023

Optically controlled single-valley exciton doublet states with tunable internal spin structures and spin magnetization generation

Manipulating quantum states through light-matter interactions has been actively pursued in two-dimensional (2D) materials research. Significant progress has been made towards the optical control of the valley degrees of freedom in semiconducting monolayer transition-metal dichalcogenides (TMD), based on doubly degenerate excitons from their two distinct valleys in reciprocal space. Here, we introduce a novel kind of optically controllable doubly degenerate exciton states that come from a single valley, dubbed as single-valley exciton doublet (SVXD) states. They are unique in that their constituent holes originate from the same valence band, making possible the direct optical control of the spin structure of the excited constituent electrons. Combining ab initio GW plus Bethe-Salpeter equation (GW-BSE) calculations and a newly developed theoretical analysis method, we demonstrate such novel SVXD in substrate-supported monolayer bismuthene -- which has been successfully grown using molecular beam epitaxy. In each of the two distinct valleys in the Brillouin zone, strong spin-orbit coupling and $C_{3v}$ symmetry lead to a pair of degenerate 1s exciton states (the SVXD states) with opposite spin configurations. Any coherent linear combinations of the SVXD in a single valley can be excited by light with a specific polarization, enabling full manipulation of their internal spin configurations. In particular, a controllable net spin magnetization can be generated through light excitation. Our findings open new routes to control quantum degrees of freedom, paving the way for applications in spintronics and quantum information science.

cond-mat.mtrl-sci↗

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↗

arXiv2019

Non-Hermitian nodal-line semimetals with an anomalous bulk-boundary correspondence

Recently, topological quantum states of non-Hermitian systems, exhibiting rich new exotic states, have attracted great attention in condensed-matter physics. As for the demonstration, most of non-Hermitian topological phenomena previously focused on are in one- and two-dimensional systems. Here, we investigate three-dimensional non-Hermitian nodal-line semimetals in the presence of a particle gain-and-loss perturbation. It is found that this perturbation will split the original nodal ring into two exceptional rings (ERs). The topological nature of the bulk electronic structure is characterized by two different topological invariants, namely, the vorticity and the winding number defined for a one-dimensional loop in momentum space, both of which are shown to take half-integer (integer) values when an odd (even) number of ERs thread through the loop. The conventional bulk-surface correspondence in non-Hermitian nodal-line semimetals is found to break down, where the surface zero-energy flat bands are no longer bounded by projections of bulk ERs. Alternatively, a macroscopic fraction of the bulk eigenstates can be localized near the surface, thus leading to the so-called non-Hermitian skin effect.

cond-mat.mes-hall↗

arXiv2018

XXZ-Ising model on the triangular kagome lattice with spin-1 on the decorated trimers

We consider the triangular kagome XXZ-Ising model (TKL XXZ-Ising model) formed by inserting small triangles ("a-trimers") with XXZ spin-1 inside the triangles of the kagome lattice ("b-trimers"). It is a novel mixed spin system and can be solved exactly by transforming into the kagome lattice with the general transformation method for decorated spin systems. In the absence of an external field, we integrate out the quantum spins of the a-trimers and map the TKL model to the kagome Ising model exactly. We obtain the full phase diagram and their zero-temperature entropies (e.g. $s_{max}=5.48895$ per unit cell is given for the phase with the maximum entropy). When an external field is applied, 20 phases are found due to the quantum fluctuations of a-trimers. Moreover, the high spins in the a-trimers can lead to a stable quantized growth of the magnetization process in the Heisenberg limit.

cond-mat.stat-mech↗

arXiv2018

Engineering topological phases in the Luttinger semimetal $α$-Sn

$α$-Sn is well known as a typical Luttinger semimetal with a quadratic band touching at the $Γ$ point. Based on the effective $k\cdot p$ analysis as well as first-principles calculations, we demonstrate that multiple topological phases with a rich diagram, including topological insulator, Dirac semimetal, and Weyl semimetal phases, can be induced and engineered in $α$-Sn by external strains, magnetic fields, and circularly polarized light (CPL). Intriguingly, not only the conventional type-I Weyl nodes, but also type-II Weyl nodes and double-Weyl nodes can be generated directly from the quadratic semimetal by applying a magnetic field or CPL. Our results apply equally well to other Luttinger semimetals with similar crystal and electronic structures, and thus open an avenue for realizing and engineering multiple topological phases on a versatile platform.

cond-mat.mes-hall↗

arXiv2017

Strain-induced quantum topological phase transitions in Na3Bi

Strain can be used as an effective tool to tune the crystal structure of materials and hence to modify their electronic structures, including topological properties. Here, taking Na3Bi as a paradigmatic example, we demonstrated with first-principles calculations and k$\cdot$p models that the topological phase transitions can be induced by various types of strains. For instance, the Dirac semimetal phase of ambient Na3Bi can be tuned into a topological insulator (TI) phase by uniaxial strain along the h100i axis. Hydrostatic pressure can let the ambient structure transfer into a new thermodynamically stable phase with Fm-3m symmetry, coming with a perfect parabolic semimetal having a single contact point between the conduction and valence bands, exactly at $Γ$ point on the Fermi level like $α$-Sn. Furthermore, uniaxial strain in the <100> direction can tune the new parabolic semimetal phase into a Dirac semimetal, while shear strains in both the <100> and <111> directions can take the new parabolic semimetal phase into a TI. k$\cdot$p models are constructed to gain more insights into these quantum topological phase transitions. At last, we calculated surface states of Fm-3m Na3Bi without and with strains to verify these topological transitions.

cond-mat.mtrl-sci↗

arXiv2016

Ideal Weyl semimetals in the chalcopyrites CuTlSe2, AgTlTe2, AuTlTe2 and ZnPbAs2

Weyl semimetals are new states of matter which feature novel Fermi arcs and exotic transport phenomena. Based on first-principles calculations, we report that the chalcopyrites CuTlSe2, AgTlTe2, AuTlTe2 and ZnPbAs2 are ideal Weyl semimetals, having largely separated Weyl points (~ 0.05/A) and uncovered Fermi arcs that are amenable to experimental detections. We also construct a minimal effective model to capture the low-energy physics of this class of Weyl semimetals. Our discovery is a major step toward a perfect playground of intriguing Weyl semimetals and potential applications for low-power and high-speed electronics.

cond-mat.mes-hall↗

arXiv2016

Symmetry-protected ideal Weyl semimetal in HgTe-class materials

Ideal Weyl semimetals with all Weyl nodes exactly at the Fermi level and no coexisting trivial Fermi surfaces in the bulk, similar to graphene, could feature deep physics such as exotic transport phenomena induced by the chiral anomaly. Here, we show that HgTe and half-Heusler compounds, under a broad range of in-plane compressive strain, could be materials in nature realizing ideal Weyl semimetals with four pairs of Weyl nodes and topological surface Fermi arcs. Generically, we find that the HgTe-class materials with nontrivial band inversion and noncentrosymmetry provide a promising arena to realize ideal Weyl semimetals. Such ideal Weyl semimetals could further provide a unique platform to study emergent phenomena such as the interplay between ideal Weyl fermions and superconductivity in the half-Heusler compound LaPtBi.

cond-mat.mes-hall↗