arXiv subjects

Sun-Woo Kim

Publications and source records attributed to Sun-Woo Kim.

At least 19 recordsLinked to original sources

arXiv2026

Enhancement of exciton radius near a band-gap closing through quantum geometry

Exciton engineering traditionally focuses on modifying semiclassical material properties, such as the effective mass and dielectric screening, while largely overlooking the quantum geometry of the underlying electron and hole Bloch states. This approximation is adequate for many materials but breaks down near a topological band-gap closing, where the quantum metric around the band extrema becomes strongly enhanced. In this regime, Bloch states at different momenta become less similar, reducing the projected electron--hole Coulomb matrix elements and consequently weakening exciton binding. We demonstrate this mechanism in a spin--orbit-coupled Lieb-lattice model tuned toward a topological phase transition. The suppressed Coulomb matrix elements narrow the exciton wavefunction in momentum space, leading to an enlarged exciton radius in real space. This increase in exciton size produces an experimentally accessible enhancement of the weak-field diamagnetic response. Our results show that quantum geometry can fundamentally reshape exciton properties near a topological phase transition, revealing a previously underexplored route for engineering excitonic states.

cond-mat.mes-hall↗

arXiv2026

Correlated charge order intertwined with time-reversal symmetry-breaking nodal superconductivity in the dual flat band kagome superconductor CeRu$_{3}$Si$_{2}$

Kagome materials provide a powerful platform for exploring how flat electronic bands promote symmetry-breaking quantum states, yet studies have so far focused mainly on kagome-derived $d$-electron flat bands. In this paper, we introduce CeRu$_{3}$Si$_{2}$, a kagome superconductor in which our first-principles calculations show the coexistence of Ru $d$-orbital kagome flat bands and heavy-fermion flat bands derived from Ce$^{4+}$ $4f$-states. X-ray diffraction reveals a dominant 1/2 charge order with a much weaker 1/3 component persisting up to room temperature. Theoretical calculations further highlight the correlated nature of these charge-order states. Deep within the charge-ordered state, magnetoresistance emerges below 80 K and strengthens further below 30 K. Zero-field muon spin-rotation measurements show no time-reversal symmetry (TRS) breaking in the normal state, in contrast to LaRu$_{3}$Si$_{2}$ and YRu$_{3}$Si$_{2}$. However, an applied magnetic field induces weak magnetism. Across the $A$Ru$_{3}$Si$_{2}$ family ($A$ = La, Y, and Ce), the superconducting transition temperature $T_{\rm c}$ scales linearly with the onset temperature of normal-state TRS breaking $T_{\rm {TRSB}}$ and the magnitude of the field-induced magnetic response, revealing a direct positive correlation between normal-state symmetry breaking and superconductivity. Furthermore, we identify that CeRu$_{3}$Si$_{2}$ is the first 132-type kagome compound to host nodal superconductivity together with spontaneous internal magnetic fields, providing clear evidence for intrinsic TRS breaking in the superconducting state. These results establish CeRu$_{3}$Si$_{2}$ as a unique platform where intertwined kagome $d$- and heavy fermion $f$-electron flat bands generate a rich hierarchy of electronic orders.

cond-mat.supr-con↗

arXiv2025

Color and Transparency from Quantum Geometry

The optical properties of solids are governed not only by their energy band dispersions but also by the quantum geometry of Bloch states. While the role of energy bands in determining the perceived optical appearance of materials, such as color and transparency, is well established, the influence of quantum geometry remains elusive. Here, we demonstrate that the color and transparency of materials can be direct manifestations of their underlying quantum geometry. To illustrate this principle, we employ quadratic band-touching models that allow us to tune only the geometric properties of Bloch states, while keeping the energy dispersion fixed. This decoupling reveals that modifying the wavefunction texture alone can lead to dramatic changes in the optical conductivity and, consequently, in the reflectance spectrum of the material. This results in distinct and controllable changes in perceived color. Similarly, we show that quantum geometry can govern the transparency of two-dimensional materials. Our findings demonstrate how quantum geometry shapes the visual appearance of materials, opening new avenues for tailoring color and transparency beyond traditional band structure design. This establishes quantum geometric engineering as a novel approach for manipulating materials with customized optical functionalities.

physics.optics↗

arXiv2025

Mass-invariant universal optical conductivity from quantum geometry

Mass is a defining property of particles, shaping their fundamental nature and interactions. In condensed matter systems, the effective mass of electrons has long been regarded as a key factor influencing material properties, including their transport and optical responses. In this work, we challenge this conventional wisdom by unveiling a mass-invariant universal optical conductivity, purely derived from quantum geometry, in quadratic band-touching semimetals. Specifically, the optical conductivity simplifies to $\sigma = (e^2/8\hbar)d^2_\mathrm{max}$, independent of effective mass and other band structure details, where $d_\mathrm{max}$ represents the maximum Hilbert-Schmidt quantum distance. Furthermore, under time-reversal and rotational symmetries, $d_\mathrm{max}$ is restricted to discrete values of 0 or 1, leading to a quantized universal optical conductivity. % We also use first principles calculations to demonstrate the mass-invariant universal optical conductivity across multiple materials, including bilayer graphene, monolayer bismuth, monolayer kagome Pd$_3$P$_2$S$_8$, and other realistic material candidates. % Our work establishes a new class of universal quantities in quantum materials entirely governed by quantum geometry.

cond-mat.str-el↗

arXiv2024

Stacking-Dependent Van Hove Singularity Shifts in Three-Dimensional Charge Density Waves of Kagome Metals AV$_3$Sb$_5$ (A = K, Rb, Cs)

Vanadium-based kagome systems AV$_3$Sb$_5$ (A = K, Rb, Cs) have emerged as paradigmatic examples exhibiting unconventional charge density waves (CDWs) and superconductivity linked to van Hove singularities (VHSs). Despite extensive studies, the three-dimensional (3D) nature of CDW states in these systems remains elusive. This study employs first-principles density functional theory and a tight-binding model to investigate the stacking-dependent electronic structures of 3D CDWs in AV$_3$Sb$_5$, emphasizing the significant role of interlayer coupling in behaviors of the VHSs associated with diverse 3D CDW orders. We develop a minimal 3D tight-binding model and present a detailed analysis of band structures and density of states for various 3D CDW stacking configurations, including those with and without a $\pi$-phase shift stacking of the inverse star of David, as well as alternating stacking of the inverse star of David and the star of David. We find that VHSs exist below the Fermi level even in 3D CDWs without $\pi$-phase shift stackings, and that these VHSs shift downward in the $\pi$-phase shift stacking CDW structure, stabilizing the $2\times2\times2$ $\pi$-shifted inverse star of David distortions in alternating vanadium layers as the ground state 3D CDW order of AV$_3$Sb$_5$. Our work provides the electronic origin of 3D CDW orders, paving the way for a deeper understanding of CDWs and superconductivity in AV$_3$Sb$_5$ kagome metals.

cond-mat.str-el↗

arXiv2024

Non-Fermi liquid to charge-transfer Mott insulator in flat bands of copper-doped lead apatite

Copper-doped lead apatite, called LK-99, was initially claimed to be a room temperature superconductor driven by flat electron bands, but was later found to be a wide gap insulator. Despite the lack of room temperature superconductivity, there is growing evidence that LK-99 and related compounds host various strong electron correlation phenomena arising from their flat electron bands. Depending on the copper doping site and crystal structure, LK-99 can exhibit two distinct flat bands crossing the Fermi level in the non-interacting limit: either a single or two entangled flat bands. We explore potential correlated metallic and insulating phases in the flat bands of LK-99 compounds by constructing their correlation phase diagrams, and find both non-Fermi liquid and Mott insulating states. We demonstrate that LK-99 is a charge-transfer Mott insulator driven by strong electron correlations, regardless of the flat band type. We also find that the non-Fermi liquid state in the multi-flat band system exhibits strange metal behaviour, while the corresponding state in the single flat band system exhibits pseudogap behaviour. Our findings align with available experimental observations and provide crucial insights into the correlation phenomenology of LK-99 and related compounds that could arise independently of superconductivity. Overall, our research highlights that LK-99 and related compounds offer a compelling platform for investigating correlation physics in flat band systems.

cond-mat.str-el↗

arXiv2024

Origin of competing charge density waves in kagome metal ScV$_6$Sn$_6$

Understanding competing charge density wave (CDW) orders in the bilayer kagome metal ScV$_6$Sn$_6$ remains challenging. Experimentally, upon cooling, short-range order with wave vector $\mathbf{q}_{2}=(\frac{1}{3},\frac{1}{3},\frac{1}{2})$ forms, which is subsequently suppressed by the condensation of long-range $\mathbf{q}_{3}=(\frac{1}{3},\frac{1}{3},\frac{1}{3})$ CDW order at lower temperature. Theoretically, however, the $\mathbf{q}_{2}$ CDW is predicted as the ground state, leaving the CDW mechanism elusive. Here, using anharmonic phonon-phonon calculations combined with density functional theory, we predict a temperature-driven structural phase transitions from the high-temperature pristine phase to the $\mathbf{q}_{2}$ CDW, followed by the low-temperature $\mathbf{q}_{3}$ CDW, explaining experimental observations. We demonstrate that semi-core electron states stabilize the $\mathbf{q}_{3}$ CDW over the $\mathbf{q}_{2}$ CDW. Furthermore, we find that the out-of-plane lattice parameter controls the competing CDWs, motivating us to propose compressive bi-axial strain as an experimental protocol to stabilize the $\mathbf{q}_{2}$ CDW. Finally, we suggest Ge or Pb doping at the Sn site as another potential avenue to control CDW instabilities. Our work provides a full theory of CDWs in ScV$_6$Sn$_6$, rationalizing experimental observations and resolving earlier discrepancies between theory and experiment.

cond-mat.str-el↗

arXiv2023

Monolayer Kagome Metals AV$_3$Sb$_5$

Recently, layered kagome metals AV$_3$Sb$_5$ (A = K, Rb, and Cs) have emerged as a fertile platform for exploring frustrated geometry, correlations, and topology. Here, using first-principles and mean-field calculations, we demonstrate that AV$_3$Sb$_5$ can crystallize in a mono-layered form, revealing a range of properties that render the system unique. Most importantly, the two-dimensional monolayer preserves intrinsically different symmetries from the three-dimensional layered bulk, enforced by stoichiometry. Consequently, the van Hove singularities, logarithmic divergences of electronic density of states, are enriched, leading to a variety of competing instabilities such as doublets of charge density waves and s-and d-wave superconductivity. We show that the competition between orders can be fine-tuned in the monolayer via electron-filling of the van Hove singularities. Thus, our results suggest the monolayer kagome metal AV$_3$Sb$_5$ as a promising platform for designer quantum phases.

cond-mat.str-el↗

arXiv2023

Microscopic theory of colour in lutetium hydride

Nitrogen-doped lutetium hydride has recently been proposed as a near-ambient-conditions superconductor. Interestingly, the sample transforms from blue to pink to red as a function of pressure, but only the pink phase is claimed to be superconducting. Subsequent experimental studies have failed to reproduce the superconductivity, but have observed pressure-driven colour changes including blue, pink, red, violet, and orange. However, discrepancies exist among these experiments regarding the sequence and pressure at which these colour changes occur. Given the claimed relationship between colour and superconductivity, understanding colour changes in nitrogen-doped lutetium hydride may hold the key to clarifying the possible superconductivity in this compound. Here, we present a full microscopic theory of colour in lutetium hydride, revealing that hydrogen-deficient LuH$_2$ is the only phase which exhibits colour changes under pressure consistent with experimental reports, with a sequence blue-violet-pink-red-orange. The concentration of hydrogen vacancies controls the precise sequence and pressure of colour changes, rationalising seemingly contradictory experiments. Nitrogen doping also modifies the colour of LuH$_2$ but it plays a secondary role compared to hydrogen vacancies. Therefore, we propose hydrogen-deficient LuH$_2$ as the key phase for exploring the superconductivity claim in the lutetium-hydrogen system. Finally, we find no phonon-mediated superconductivity near room temperature in the pink phase.

cond-mat.supr-con↗

arXiv2023

Replica Higher-Order Topology of Hofstadter Butterflies in Twisted Bilayer Graphene

The Hofstadter energy spectrum of twisted bilayer graphene is found to have recursive higher-order topological properties. We demonstrate that higher-order topological insulator (HOTI) phases, characterized by localized corner states, occur as replicas of the original HOTIs to fulfill the self-similarity of the Hofstadter spectrum. We show the existence of the exact flux translational symmetry of twisted bilayer graphene at all commensurate angles. Based on this result, we carefully identify that the original HOTI phase at zero flux is re-entrant at a half-flux periodicity, where the effective twofold rotation is preserved. In addition, numerous replicas of the original HOTIs are found for fluxes without protecting symmetries. Similar to the original HOTIs, replica HOTIs feature both localized corner states and edge-localized real-space topological markers. The replica HOTIs originate from the different interaction scales, namely, intralayer and interlayer couplings, in twisted bilayer graphene. The topological aspect of Hofstadter butterflies revealed in our results highlights symmetry-protected topology in quantum fractals.

cond-mat.mes-hall↗

arXiv2023

On the dynamical stability of copper-doped lead apatite

The recent claim of room temperature superconductivity in a copper-doped lead apatite compound, called LK-99, has sparked remarkable interest and controversy. Subsequent experiments have largely failed to reproduce the claimed superconductivity, while theoretical works have identified multiple key features including strong electronic correlation, structural instabilities, and dopability constraints. A puzzling claim of several recent theoretical studies is that both parent and copper-doped lead apatite structures are dynamically unstable at the harmonic level, questioning decades of experimental reports of the parent compound structures and the recently proposed copper-doped structures. In this work, we demonstrate that both parent and copper-doped lead apatite structures are dynamically stable at room temperature. Anharmonic phonon-phonon interactions play a key role in stabilizing some copper-doped phases, while most phases are largely stable even at the harmonic level. We also show that dynamical stability depends on both volume and correlation strength, suggesting controllable ways of exploring the copper-doped lead apatite structural phase diagram. Our results fully reconcile the theoretical description of the structures of both parent and copper-doped lead apatite with experiment.

cond-mat.supr-con↗

arXiv2022

PAGE: Prototype-Based Model-Level Explanations for Graph Neural Networks

Aside from graph neural networks (GNNs) attracting significant attention as a powerful framework revolutionizing graph representation learning, there has been an increasing demand for explaining GNN models. Although various explanation methods for GNNs have been developed, most studies have focused on instance-level explanations, which produce explanations tailored to a given graph instance. In our study, we propose Prototype-bAsed GNN-Explainer (PAGE), a novel model-level GNN explanation method that explains what the underlying GNN model has learned for graph classification by discovering human-interpretable prototype graphs. Our method produces explanations for a given class, thus being capable of offering more concise and comprehensive explanations than those of instance-level explanations. First, PAGE selects embeddings of class-discriminative input graphs on the graph-level embedding space after clustering them. Then, PAGE discovers a common subgraph pattern by iteratively searching for high matching node tuples using node-level embeddings via a prototype scoring function, thereby yielding a prototype graph as our explanation. Using six graph classification datasets, we demonstrate that PAGE qualitatively and quantitatively outperforms the state-of-the-art model-level explanation method. We also carry out systematic experimental studies by demonstrating the relationship between PAGE and instance-level explanation methods, the robustness of PAGE to input data scarce environments, and the computational efficiency of the proposed prototype scoring function in PAGE.

cs.LG↗

arXiv2021

Circular dichroism of emergent chiral stacking orders in quasi-one-dimensional charge density waves

Chirality-driven optical properties in charge density waves are of fundamental and practical importance. Here, we investigate the interaction between circularly polarized light and emergent chiral stacking orders in quasi-one-dimensional (quasi-1D) charge-density waves (CDW) with density-functional theory calculations. In our specific system, self-assembled In nanowires on Si(111) surface, spontaneous mirror symmetry breaking leads to symmetrically distinct four degenerate quasi-1D CDW structures, which exhibit geometrical chirality. Such geometrical chirality may naturally induce optically active phenomena even when the quasi-1D CDW structures are stacked perpendicular to the CDW chain direction. Indeed, we find that left- and right-chiral stacking orders show distinct circular dichroism responses while a nonchiral stacking order does no circular dichroism. Such optical responses are attributed to the existence of glide mirror symmetry of the CDW stacking orders. Our findings suggest that the CDW chiral stacking orders can lead to diverse active optical phenomena such as chirality-dependent circular dichroism, which can be observed in scanning tunneling luminescence measurements with circularly polarized light.

cond-mat.mes-hall↗

arXiv2021

Low-energy electrodynamics of Dirac semimetal phases in the doped Mott insulator Sr$_2$IrO$_4$

Correlated Dirac semimetal phases emerge in lightly doped (Tb- or La-doped) Mott insulator Sr$_2$IrO$_4$, where a d-wave symmetry-breaking order underlying a pseudogap plays a crucial role in determining the nature of Dirac degeneracy, i.e., whether it is a Dirac line node or Dirac point node. Here, using a realistic five-orbital tight-binding model with a Hubbard U and a semiclassical Boltzmann transport theory, we systematically study the low-energy electrodynamic properties of the Dirac semimetal phases in the paramagnetic lightly doped Sr$_2$IrO$_4$. We investigate the effects of the d-wave electronic order and electron doping concentration on the electronic band structures and optical properties of various Dirac semimetal phases. We calculate the intraband optical conductivity and obtain electrodynamic parameters of dc conductivity, scattering rate, and Drude weight for three Dirac semimetal phases: two are Dirac point-node states observed in the 3% Tb-doped and 5% La-doped Sr$_2$IrO$_4$, and the other is a Dirac line-node state. Our results show that the temperature dependence of the electrodynamic parameters is strong in the Tb-doped system while weak in the La-doped and Dirac line-node systems, which are consistent with available experimental data. Moreover, using the low-energy effective theory, we also compare the temperature-dependent screening effect in the Tb- and La-doped systems using graphene as a reference. Our paper provides valuable insight for understanding the transport and optical properties of correlated Dirac semimetal phases in the doped Sr$_2$IrO$_4$.

cond-mat.str-el↗

arXiv2020

Topological features of ground states and topological solitons in generalized Su-Schrieffer-Heeger models using generalized time-reversal, particle-hole, and chiral symmetries

Topological phases and their topological features are enriched by the fundamental time-reversal, particle-hole, and chiral as well as crystalline symmetries. While one-dimensional (1D) generalized Su-Schrieffer-Heeger (SSH) systems show various topological phenomena such as topological solitons and topological charge pumping, it remains unclear how such symmetry protects and relates such topological phenomena. Here we show that the generalized time-reversal, particle-hole, and chiral symmetry operators consistently explain not only the symmetry transformation properties between the ground states but also the topological features of the topological solitons in prototypical quasi-1D systems such as the SSH, Rice-Mele, and double-chain models. As a consequence, we classify generalized essential operators into three groups: Class I and class II operators connect ground states in between after spontaneous symmetry breaking while class III operators give the generalized particle-hole and chiral symmetries to ground states. Furthermore, class I operators endow the equivalence relation between topological solitons while class II and III operators do the particle-hole relations. Finally, we demonstrate three distinct types of topological charge pumping and soliton chirality from the viewpoint of class I, II, and III operators. We build a general framework to explore the topological features of the generalized 1D electronic system, which can be easily applied in various condensed matter systems as well as photonic crystal and cold atomic systems.

cond-mat.mes-hall↗

arXiv2020

Two-dimensional chiral stacking orders in quasi-one-dimensional charge density waves

Chirality manifests in various forms in nature. However, there is no evidence of the chirality in one-dimensional charge density wave (CDW) systems. Here, we have explored the chirality among quasi-one-dimensional CDW ground states with the aid of scanning tunneling microscopy, symmetry analysis, and density functional theory calculations. We discovered three distinct chiralities emerging in the form of two-dimensional chiral stacking orders composed of degenerate CDW ground states: right-, left-, and nonchiral stacking orders. Such chiral stacking orders correspond to newly introduced chiral winding numbers. Furthermore, we observed that these chiral stacking orders are intertwined with chiral vortices and chiral domain walls, which play a crucial role in engineering the chiral stacking orders. Our findings suggest that the unexpected chiral stacking orders can open a way to investigate the chirality in CDW systems, which can lead to diverse phenomena such as circular dichroism depending on chirality.

cond-mat.mes-hall↗

arXiv2020

Nonsymmorphic Dirac semimetal and carrier dynamics in doped spin-orbit-coupled Mott insulator Sr$_2$IrO$_4$

A Dirac fermion emerges as a result of interplay between symmetry and topology in condensed matter. Current research moves towards investigating the Dirac fermions in the presence of manybody effects in correlated system. Here, we demonstrate the emergence of correlation-induced symmetry-protected Dirac semimetal state in the lightly-doped spin-orbit-coupled Mott insulator Sr$_2$IrO$_4$. We find that the nonsymmorphic crystalline symmetry stabilizes a Dirac line-node semimetal and that the correlation-induced symmetry-breaking electronic order further leads to a phase transition from the Dirac line-node to a Dirac point-node semimetal. The latter state is experimentally confirmed by angle-resolved photoemission spectroscopy and terahertz spectroscopy on Sr$_2$(Ir,Tb)O$_4$ and (Sr,La)$_2$IrO$_4$. Remarkably, the electrodynamics of the massless Dirac carriers is governed by the extremely small scattering rate of about 6 cm$^{-1}$ even at room temperature, which is iconic behavior of relativistic quasiparticles. Temperature-dependent changes in electrodynamic parameters are also consistently explained based on the Dirac point-node semimetal state.

cond-mat.str-el↗

arXiv2017

Competing charge density wave and antiferromagnetism of metallic atom wires in GaN(10${\overline{1}}$0) and ZnO(10${\overline{1}}$0)

Low-dimensional electron systems often show a delicate interplay between electron-phonon and electron-electron interactions, giving rise to interesting quantum phases such as the charge density wave (CDW) and magnetism. Using the density-functional theory (DFT) calculations with the semilocal and hybrid exchange-correlation functionals as well as the exact-exchange plus correlation in the random-phase approximation (EX + cRPA), we systematically investigate the ground state of the metallic atom wires containing dangling-bond (DB) electrons, fabricated by partially hydrogenating the GaN(10${\overline{1}}$0) and ZnO(10${\overline{1}}$0) surfaces. We find that the CDW or antiferromagnetic (AFM) order has an electronic energy gain due to a band-gap opening, thereby being more stabilized compared to the metallic state. Our semilocal DFT calculation predicts that both DB wires in GaN(10${\overline{1}}$0) and ZnO(10${\overline{1}}$0) have the same CDW ground state, whereas the hybrid DFT and EX+cRPA calculations predict the AFM ground state for the former DB wire and the CDW ground state for the latter one. It is revealed that more localized Ga DB electrons in GaN(10${\overline{1}}$0) prefer the AFM order, while less localized Zn DB electrons in ZnO(10${\overline{1}}$0) the CDW formation. Our findings demonstrate that the drastically different ground states are competing in the DB wires created on the two representative compound semiconductor surfaces.

cond-mat.mtrl-sci↗