arXiv subjects

I-Te Lu

Publications and source records attributed to I-Te Lu.

At least 19 recordsLinked to original sources

arXiv2026

Cavity Tuning of the CDW--Superconductivity Interplay in a Kagome Metal

Kagome metals host competing electronic orders, including charge-density-wave (CDW) order and superconductivity, shaped by intertwined lattice, electronic-correlation, and kagome-geometric effects. Here, using quantum electrodynamical density functional theory, we identify an equilibrium cavity route for reshaping this balance in the kagome metal CsV$_3$Sb$_5$. An out-of-plane polarized single-mode cavity selectively softens CDW-related phonons, counteracting pressure-induced hardening and extending the CDW instability toward higher pressures. In the high-pressure regime where the CDW instability is otherwise suppressed, cavity coupling redistributes Eliashberg spectral weight toward lower frequencies, enhances the total electron--phonon coupling (EPC), and increases the EPC-based Allen--Dynes estimate of $T_c$. This response originates from a charge-density redistribution induced by the out-of-plane photon mode, which modifies lattice restoring forces and drives the phonon and EPC renormalization. These results establish cavity quantum electrodynamics as a viable equilibrium route for tuning intertwined charge order, lattice dynamics, and superconductivity in kagome materials.

cond-mat.supr-con↗

arXiv2026

Symmetry Rules for Cavity Materials Engineering with Linearly Polarized Vacuum Fields

Cavity materials engineering, aiming to manipulate material properties by coupling to vacuum fluctuations inside a cavity, is a rapidly advancing field. Despite significant progress, most studies to date have focused on specific materials and cavity configurations. Here, through a comprehensive group-theoretical analysis, we establish general symmetry rules for cavity materials engineering with linearly polarized cavity photon modes. By analyzing the symmetry of the effective photon-free quantum-electrodynamics Hamiltonian, we provide a complete classification of the symmetry-breaking patterns induced by cavity modes for all crystallographic point groups. The power of this framework is then demonstrated by quantum-electrodynamical density functional theory calculations. In particular, we explain the distinct cavity-induced lifting of band degeneracies in cubic BaTiO$_3$ for different cavity mode configurations, and the cavity-modified infrared and Raman spectra of monolayer MoS$_2$ due to symmetry breaking. Our results highlight the central role of symmetry in cavity materials engineering and provide general guidelines for future studies in this field.

cond-mat.mtrl-sci↗

arXiv2026

Macroscopic Polarization and Magnetization from Cavity Vacuum Fluctuations

Cavity light-matter interaction has recently emerged as a new avenue for manipulating material properties without driving fields. Here, we demonstrate that cavity vacuum fluctuations can induce macroscopic polarization (magnetization), even in materials that lack spontaneous polarization (net magnetization) in free space. Starting from the effective photon-free quantum-electrodynamics Hamiltonian, we identify all crystallographic (magnetic) point groups that allow such cavity-induced responses. We derive the form of the corresponding response tensors based on symmetry analysis, whose elements can be obtained by quantum electrodynamical density functional theory (QEDFT) calculations. As representative examples, we show that the cavity-induced polarization in $\alpha$-quartz can be continuously controlled by rotating the cavity. For antiferromagnetic Mn$_3$Sn, we demonstrate that cavity-induced symmetry breaking generates an out-of-plane magnetization, accompanied by an anomalous Hall conductivity component that is forbidden outside the cavity. Our work establishes symmetry as a guiding principle for cavity materials engineering and provides a route for controlling polarization and magnetization through quantum vacuum fluctuations, i.e., cavity materials engineering.

cond-mat.mtrl-sci↗

arXiv2026

Cavity-enhanced superconductivity in the two-dimensional limit of NbSe2

Vacuum electromagnetic fluctuations have emerged as a means of controlling collective quantum phases without external driving. Cavity-induced modification of superconductivity has been widely predicted. What sets the size of the effect, and which microscopic channel carries it, remain open. Here we couple few-layer NbSe2 to a terahertz complementary split-ring resonator (CSRR) and show that the enhancement grows sharply on approaching the two-dimensional limit. In bilayer NbSe2 the superconducting transition temperature rises by 10%, from 3.02 K to 3.41 K, on a cavity resonant at 0.92 THz - roughly four times the shift measured in a ten-layer device at the same resonance. Within a single device the shift maps onto the simulated cavity field profile, falling from 0.39 K at the field maximum to zero outside the resonator, with the lower critical field following the same spatial ordering; because all regions are measured on one continuous flake in a single cooldown, sample-to-sample variation is excluded by construction. The frequency dependence is non-monotonic, with suppression below resonance and maximal enhancement near 0.96 THz. Quantum electrodynamical density functional theory calculations show that cavity coupling redistributes spectral weight in the Eliashberg function, weakening the total electron-phonon coupling while hardening the logarithmic average phonon frequency; competition between the two reproduces a sign change in Tc. These results identify dimensionality, local field amplitude and detuning as the control parameters of cavity-enhanced superconductivity, and point to electron-phonon reweighting as its microscopic origin.

cond-mat.supr-con↗

arXiv2026

Fluctuation engineering in cavity quantum materials

Coupling tailored electromagnetic fluctuations to materials provides a resource for controlling correlated quantum matter. By structuring the frequency, spatial, and modal distribution of fluctuations through a new generation of cavity quantum materials, vacuum and thermal spectra can shift phase boundaries and stabilize or suppress orders. This review organizes the field around a fluctuation-focused perspective, surveying a practical design toolbox and recent milestones, and outlining theory-experiment challenges in realistic, multimode, beyond-long-wavelength regimes. We highlight photonic observables and map opportunities for equilibrium and driven control across superconducting, magnetic, moire, and topological platforms.

cond-mat.mes-hall↗

arXiv2026

Unified ab initio quantum-electrodynamical density-functional theory for cavity-modified electron-phonon-photon coupling in solids

Quantum-electrodynamical density-functional theory (QEDFT) provides a first-principles framework for describing materials coupled to quantized electromagnetic fields. While QEDFT has successfully captured cavity-induced modifications of electronic structures in atoms and molecules, a fully self-consistent and accurate framework to simulate and predict the structural, phonon-related, polarization and optical response of periodic solids in optical cavities has remained elusive. Here, we introduce a unified QEDFT approach that combines collective light-matter coupling parameter in the electronic ground state, density functional perturbation theory for phonons, and real-time time-dependent QEDFT for optical excitations. This framework enables ab initio calculations of cavity-modified electronic and phononic dispersions, Born effective charges, dielectric tensors, and both resonant and non-resonant optical absorption spectra. Using wurtzite gallium nitride (GaN) in an optical cavity as a case study, we demonstrate that the quantized vacuum field reshapes electronic, phononic and polarization properties, producing experimentally accessible signatures in the dielectric function and absorption spectra. These results establish QEDFT as a general first-principles platform for predicting and exploring cavity-modified quantum materials.

cond-mat.mtrl-sci↗

arXiv2026

Vacuum-dressed superconductivity in NbN observed in a high-$Q$ terahertz cavity

Emerging theoretical frameworks suggest that physical properties of matter can be altered within an optical cavity by harnessing quantum vacuum electromagnetic fluctuations, even in the total absence of external driving fields. Among the most intriguing predictions is the potential to noninvasively manipulate superconductivity. Here, we experimentally observe modified superconductivity in niobium nitride (NbN) thin films within high-quality-factor ($Q$) terahertz cavities. Using terahertz time-domain spectroscopy, we characterize the NbN response both in free space and within a high-$Q$ photonic-crystal cavity. Our analysis reveals significant cavity-induced modifications to the optical conductivity. A theoretical model indicates that these changes originate from a substantial ($\sim13\,\%$) reduction in the superfluid density and a minor ($\sim2\,\%$) reduction in the superconducting gap, driven by cavity vacuum fluctuations. These results demonstrate a platform for engineering ground states via vacuum--matter coupling, opening frontiers in cavity materials science.

physics.optics↗

arXiv2025

Testing electron-photon exchange-correlation functional performance for many-electron systems under weak and strong light-matter coupling

We present results of a photon-free exchange-correlation functional within the local density approximation (pxcLDA) for quantum electrodynamics density functional theory (QEDFT) that efficiently describes the electron density of many-electron systems across weak to strong light-matter coupling. Building on previous work [I-Te. Lu et al., Phys. Rev. A 109, 052823 (2024)] that captured electron-photon correlations via an exchange-correlation functional derived from the nonrelativistic Pauli-Fierz Hamiltonian and tested on one-electron systems, we use a simple procedure to compute a renormalization factor describing electron-photon correlations and inhomogeneity in the weak-coupling regime by comparing it with quantum electrodynamics coupled-cluster, and previous QEDFT optimized effective potential methods. Across various atoms and molecules, pxcLDA reproduces cavity-modified densities in close agreement with these references. The renormalization factor approaches unity as the system size or collective coupling increases, reflecting an electron-photon exchange-dominated behavior and improved accuracy for larger systems. This approach now offers a practical route to applying QEDFT functionals based on electron density to realistic electron systems.

quant-ph↗

arXiv2025

Modifying electronic and structural properties of 2D van der Waals materials via cavity quantum vacuum fluctuations: A first-principles QEDFT study

Structuring the photon density of states and light-matter coupling in optical cavities has emerged as a promising approach to modifying the equilibrium properties of materials through strong light-matter interactions. In this article, we employ state-of-the-art quantum electrodynamical density functional theory (QEDFT) to study the modifications of the electronic and structural properties of two-dimensional (2D) van der Waals (vdW) layered materials by the cavity vacuum field fluctuations. We find that cavity photons modify the electronic density through localization along the photon polarization directions, a universal effect observed for all the 2D materials studied here. This modification of the electronic structure tunes the material properties, such as the shifting of energy valleys in monolayer h-BN and 2H-MoS$_2$, enabling tunable band gaps. Also, it tunes the interlayer spacing in bilayer 2H-MoS$_2$ and T$_\text{d}$-MoTe$_2$, allowing for adjustable ferroelectric, nonlinear Hall effect, and optical properties, as a function of light-matter coupling strength. Our findings open an avenue for engineering a broad range of 2D layered quantum materials by tuning vdW interactions through fluctuating cavity photon fields.

cond-mat.mtrl-sci↗

arXiv2025

Multiple Photon Field-induced Topological States in Bulk HgTe

Strong light-matter interactions can be exploited to modify properties of quantum materials both in and out of thermal equilibrium. Recent studies suggest electromagnetic fields in photonic structures can hybridize with condensed matter systems, resulting in photon field-dressed collective quantum states such as charge density waves, superconductivity, and ferroelectricity. Here, we show that photon fields in photonic structures, including optical cavities and waveguides, induce emergent topological phases in solids through polarization-mediated symmetry-breaking mechanisms. Using state-of-the-art quantum electrodynamic density functional theory (QEDFT) calculations, we demonstrate that strong light-matter coupling can reconfigure both the electronic and ionic structures of HgTe, driving the system into Weyl, nodal-line, or topological insulator phases. These phases depend on the relative orientation of the sample in the photonic structures, as well as the coupling strength. Unlike previously reported laser-driven phenomena with ultrashort lifetimes, the photon field-induced symmetry breaking arises from steady-state photon-matter hybridization, enabling multiple robust topological states to emerge. Our study demonstrates that vacuum fluctuations in photonic structures can be used to engineer material properties and realize rich topological phenomena in quantum materials on demand.

cond-mat.mtrl-sci↗

arXiv2025

Cavity engineering of solid-state materials without external driving

Confining electromagnetic fields inside an optical cavity can enhance the light-matter coupling between quantum materials embedded inside the cavity and the confined photon fields. When the interaction between the matter and the photon fields is strong enough, even the quantum vacuum field fluctuations of the photons confined in the cavity can alter the properties of the cavity-embedded solid-state materials at equilibrium and room temperature. This approach to engineering materials with light avoids fundamental issues of laser-induced transient matter states. To clearly differentiate this field from phenomena in driven systems, we call this emerging field cavity materials engineering. In this review, we first present theoretical frameworks, especially, ab initio methods, for describing light-matter interactions in solid-state materials embedded inside a realistic optical cavity. Next, we overview a few experimental breakthroughs in this domain, detailing how the ground state properties of materials can be altered within such confined photonic environments. Moreover, we discuss state-of-the-art theoretical proposals for tailoring material properties within cavities. Finally, we outline the key challenges and promising avenues for future research in this exciting field.

cond-mat.mtrl-sci↗

arXiv2025

The 2025 Roadmap to Ultrafast Dynamics: Frontiers of Theoretical and Computational Modelling

The exploration of ultrafast phenomena is a frontier of condensed matter research, where the interplay of theory, computation, and experiment is unveiling new opportunities for understanding and engineering quantum materials. With the advent of advanced experimental techniques and computational tools, it has become possible to probe and manipulate nonequilibrium processes at unprecedented temporal and spatial resolutions, providing insights into the dynamical behavior of matter under extreme conditions. These capabilities have the potential to revolutionize fields ranging from optoelectronics and quantum information to catalysis and energy storage. This Roadmap captures the collective progress and vision of leading researchers, addressing challenges and opportunities across key areas of ultrafast science. Contributions in this Roadmap span the development of ab initio methods for time-resolved spectroscopy, the dynamics of driven correlated systems, the engineering of materials in optical cavities, and the adoption of FAIR principles for data sharing and analysis. Together, these efforts highlight the interdisciplinary nature of ultrafast research and its reliance on cutting-edge methodologies, including quantum electrodynamical density-functional theory, correlated electronic structure methods, nonequilibrium Green's function approaches, quantum and ab initio simulations.

cond-mat.mtrl-sci↗

arXiv2024

Cavity engineered phonon-mediated superconductivity in MgB$_2$ from first principles quantum electrodynamics

Strong laser pulses can control superconductivity, inducing non-equilibrium transient pairing by leveraging strong-light matter interaction. Here we demonstrate theoretically that equilibrium ground-state phonon-mediated superconductive pairing can be affected through the vacuum fluctuating electromagnetic field in a cavity. Using the recently developed ab initio quantum electrodynamical density-functional theory approximation, we specifically investigate the phonon-mediated superconductive behavior of MgB$_2$ under different cavity setups and find that in the strong light-matter coupling regime its superconducting transition temperature can be, in principles, enhanced by $\approx 73\%$ ($\approx 40\%$) in an in-plane (out-of-plane) polarized cavity. However, in a realistic cavity, we expect the T$_{\rm{c}}$ of MgB$_2$ can increase, at most, by $5$ K via photon vacuum fluctuations. The results highlight that strong light-matter coupling in extended systems can profoundly alter material properties in a non-perturbative way by modifying their electronic structure and phononic dispersion at the same time. Our findings indicate a pathway to the experimental realization of light-controlled superconductivity in solid-state materials at equilibrium via cavity-material engineering.

cond-mat.supr-con↗

arXiv2024

Electron-Photon Exchange-Correlation Approximation for QEDFT

Quantum-electrodynamical density-functional theory (QEDFT) provides a promising avenue for exploring complex light-matter interactions in optical cavities for real materials. Similar to conventional density-functional theory, the Kohn-Sham formulation of QEDFT needs approximations for the generally unknown exchange-correlation functional. In addition to the usual electron-electron exchange-correlation potential, an approximation for the electron-photon exchange-correlation potential is needed. A recent electron-photon exchange functional [C. Sch\"afer et al., Proc. Natl. Acad. Sci. USA, 118, e2110464118 (2021), https://www.pnas.org/doi/abs/10.1073/pnas.2110464118], derived from the equation of motion of the non-relativistic Pauli-Fierz Hamiltonian, shows robust performance in one-dimensional systems across weak- and strong-coupling regimes. Yet, its performance in reproducing electron densities in higher dimensions remains unexplored. Here we consider this QEDFT functional approximation from one to three-dimensional finite systems and across weak to strong light-matter couplings. The electron-photon exchange approximation provides excellent results in the ultra-strong-coupling regime. However, to ensure accuracy also in the weak-coupling regime across higher dimensions, we introduce a computationally efficient renormalization factor for the electron-photon exchange functional, which accounts for part of the electron-photon correlation contribution. These findings extend the applicability of photon-exchange-based functionals to realistic cavity-matter systems, fostering the field of cavity QED (quantum electrodynamics) materials engineering.

physics.comp-ph↗

arXiv2022

A time-based Chern number in periodically-driven systems in the adiabatic limit

To define the topology of driven systems, recent works have proposed synthetic dimensions as a way to uncover the underlying parameter space of topological invariants. Using time as a synthetic dimension, together with a momentum dimension, gives access to a synthetic 2D Chern number. It is, however, still unclear how the synthetic 2D Chern number is related to the Chern number that is defined from a parametric variable that evolves with time. Here we show that in periodically driven systems in the adiabatic limit, the synthetic 2D Chern number is a multiple of the Chern number defined from the parametric variable. The synthetic 2D Chern number can thus be engineered via how the parametric variable evolves in its own space. We justify our claims by investigating Thouless pumping in two 1D tight-binding models, a three-site chain model and a two-1D-sliding-chains model. The present findings could be extended to higher dimensions and other periodically driven configurations.

cond-mat.mtrl-sci↗

arXiv2021

First-principles ionized-impurity scattering and charge transport in doped materials

Scattering of carriers with ionized impurities governs charge transport in doped semiconductors. However, electron interactions with ionized impurities cannot be fully described with quantitative first-principles calculations, so their understanding relies primarily on simplified models. Here we show an ab initio approach to compute the interactions between electrons and ionized impurities or other charged defects. It includes the short- and long-range electron-defect (e-d) interactions on equal footing, and allows for efficient interpolation of the e-d matrix elements. We combine the e-d and electron-phonon interactions in the Boltzmann transport equation to compute the carrier mobilities in doped silicon over a wide range of temperature and doping concentrations, spanning seamlessly the defect- and phonon-limited transport regimes. The individual contributions of the defect- and phonon-scattering mechanisms to the carrier relaxation times and mean-free paths are analyzed. Our method provides a powerful tool to study electronic interactions in doped materials. It broadens the scope of first-principles transport calculations, enabling studies of a wide range of doped semiconductors and oxides with application to electronics, energy and quantum technologies.

cond-mat.mtrl-sci↗

arXiv2020

Perturbo: a software package for ab initio electron-phonon interactions, charge transport and ultrafast dynamics

Perturbo is a software package for first-principles calculations of charge transport and ultrafast carrier dynamics in materials. The current version focuses on electron-phonon interactions and can compute phonon-limited transport properties such as the conductivity, carrier mobility and Seebeck coefficient. It can also simulate the ultrafast nonequilibrium electron dynamics in the presence of electron-phonon scattering. Perturbo uses results from density functional theory and density functional perturbation theory calculations as input, and employs Wannier interpolation to reduce the computational cost. It supports norm-conserving and ultrasoft pseudopotentials, spin-orbit coupling, and polar electron-phonon corrections for bulk and 2D materials. Hybrid MPI plus OpenMP parallelization is implemented to enable efficient calculations on large systems (up to at least 50 atoms) using high-performance computing. Taken together, Perturbo provides efficient and broadly applicable ab initio tools to investigate electron-phonon interactions and carrier dynamics quantitatively in metals, semiconductors, insulators, and 2D materials.

cond-mat.mtrl-sci↗

arXiv2019

Ab initio electron-defect interactions using Wannier functions

Computing electron-defect (e-d) interactions from first principles has remained impractical due to computational cost. Here we develop an interpolation scheme based on maximally localized Wannier functions (WFs) to efficiently compute e-d interaction matrix elements. The interpolated matrix elements can accurately reproduce those computed directly without interpolation, and the approach can significantly speed up calculations of e-d relaxation times and defect-limited charge transport. We show example calculations of vacancy defects in silicon and copper, for which we compute the e-d relaxation times on fine uniform and random Brillouin zone grids (and for copper, directly on the Fermi surface) as well as the defect-limited resistivity at low temperature. Our interpolation approach opens doors for atomistic calculations of charge carrier dynamics in the presence of defects.

cond-mat.mtrl-sci↗