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Jing-Tao Lü

Publications and source records attributed to Jing-Tao Lü.

At least 19 recordsLinked to original sources

Spectral Function Method and Janus Quantum Numbers in Quasiperiodic Systems

The absence of translational symmetry in quasiperiodic systems invalidates conventional band theory, posing the central challenge in the field. Building upon the incommensurate energy band (IEB) concept, we establish a unified spectral theory for quasiperiodic systems by introducing two key advances. First, we develop an efficient spectral function method that calculates $A(k,ω)$ using a small truncated Hamiltonian matrix, bypassing full diagonalization. It converges via a distinctive successive locking of energy moments, yielding exact thermodynamic-limit results without finite-size scaling. Second, we introduce that quasiperiodic eigenstates possess Janus quantum numbers: a single eigenstate, continuously tracked across localization transitions, carries dual labels in momentum and real space, which naturally reduce to the familiar Bloch momentum and band index in the commensurate limit. Together with IEB, these advances constitute a ``band theory'' for quasiperiodic systems, enabling us to define, compute, and label states with the same facility as in periodic ones.

cond-mat.mes-hall↗

Nonlinear optical thermodynamics from a van der Waals-type mean-field theory

Optical thermodynamics offers a distinctive framework for understanding complex phenomena in multimode systems, yet standard ideal-gas-like formulation neglects the effect of nonlinear interaction on thermodynamic quantities, significantly restricting its range of validity. Here, we overcome this limitation by developing a mean-field thermodynamic theory that incorporates the nonlinear renormalization of the mode spectrum. The resulting nonlinear equation of state, analogous to that of the van der Waals for gases, enables the prediction of power-dependent mode localization and the description of optical cooling and heating in photonic Joule-Thomson expansion. Our work establishes a unified thermodynamic perspective on the nonlinear control and transport of optical waves.

physics.optics↗

Sliding-tuned Quantum Geometry in Moiré Systems: Nonlinear Hall Effect and Quantum Metric Control

Sliding is a ubiquitous phenomenon in moiré systems, but its direct influence on moiré bands, especially in multi-twist moiré systems, has been largely overlooked to date. Here, we theoretically show that sliding provides a unique pathway to engineer the quantum geometry (Berry curvature and quantum metric) of moiré bands, exhibiting distinct advantages over conventional strategies. Specifically, we first suggest alternating twisted trilayer $\mathrm{MoTe_2}$ (AT3L-$\mathrm{MoTe_2}$) and chirally twisted triple bilayer graphene (CT3BLG) as two ideal paradigmatic systems for probing sliding-engineered quantum geometric phenomena. Then, two sliding-induced exotic quantum geometry phenomena are predicted: (1) an intrinsic nonlinear Hall effect via sliding-produced non-zero Berry curvature dipole, with CT3BLG as an ideal platform; (2) significant quantum metric modulation in AT3L-$\mathrm{MoTe_2}$, enabling tests of quantum geometric criteria for fractional Chern insulating state (FCIS). Our work establishes sliding as a new degree of freedom for manipulating quantum geometry of moiré bands, which emerges as a signature phenomenon of multi-twist moiré systems.

cond-mat.mes-hall↗

Dissipative quantum phase transitions in electrically driven lasers

Embedding quantum dot circuits into microwave cavities has emerged as a novel platform for controlling photon emission statistics by electrical means. With such a circuit version of the Rabi model, we reveal previously undefined quantum phase transitions in electrically driven lasing regimes, which do not require deep strong light-matter couplings. For one-photon interaction, the scaling analysis indicates that the system undergoes a continuous phase transition from thermal to coherent photon emissions. Going beyond this, a discontinuous quantum phase transition from superbunched to coherent states in two-photon processes, accompanied by the bistability within a mean-field theory, is predicted. Both the order of phase transitions and the critical electron-photon coupling can be easily controlled by an electric field, while the tunneling current can be used as a fingerprint of such transitions. Our prediction, along with its extension to multiphoton processes, represents a key step towards accessing lasing phase transitions.

cond-mat.mes-hall↗

Atomic-scale observation of $d$-$π$-$d$ spin coupling in coordination structures

Spin coupling between magnetic metal atoms and organic radicals plays a pivotal role in high-performance magnetic materials. The complex interaction involving multi-spin centers in bulk materials makes it challenging to study spin coupling at the atomic scale. Here, we investigate the $d$-$π$-$d$ spin interaction in well-defined metal-organic coordinated structures composed of two iron (Fe) atoms and four all-trans retinoic acid (ReA) molecules, using low-temperature scanning tunneling microscopy and atomic force microscopy. The ReA molecule is turned into a spin-$1/2$ radical state by dehydrogenation, facilitating strong magnetic coupling with the coordinated Fe atoms. Comprehensive theoretical analysis, based on density functional theory and valence bond theory, further elucidates the intrinsic mechanism of ferrimagnetic spin coupling in the coordination structure. Specifically, simultaneous antiferromagnetic coupling of Fe dimer to ReA radicals parallelizes the dimer spin orientation. This work contributes to the fundamental understanding of spin interaction in metal-organic coordination structures and provides microscopic insights for designing advanced magnetic materials.

cond-mat.mtrl-sci↗

Chiral-induced angular momentum radiation in single molecular junctions

We study angular momentum radiation from electrically-biased chiral single molecular junctions using the nonequilibrium Green's function method. Using single helical chains as examples, we make connections between the ability of a chiral molecule to emit photons with angular momentum to the geometrical factors of the molecule. We point out that the mechanism studied here does not involve the magnetic moment. Rather, it relies on inelastic transitions between scattering states originated from two electrodes with different chiral properties and chemical potentials. The required time-reversal symmetry breaking is provided by nonequilibrium electron transport. Our work sheds light on the relationship between geometrical and optoelectrical chiral properties at single molecular limit.

cond-mat.mes-hall↗

Discrete unified gas kinetic scheme for the solution of electron Boltzmann transport equation with Callaway approximation

Electrons are the carriers of heat and electricity in materials, and exhibit abundant transport phenomena such as ballistic, diffusive, and hydrodynamic behaviors in systems with different sizes. The electron Boltzmann transport equation (eBTE) is a reliable model for describing electron transport, but it is a challenging problem to efficiently obtain the numerical solutions of eBTE within one unified scheme involving ballistic, hydrodynamics and/or diffusive regimes. In this work, a discrete unified gas kinetic scheme (DUGKS) in finite-volume framework is developed based on the eBTE with the Callaway relaxation model for electron transport. By reconstructing the distribution function at the cell interface, the processes of electron drift and scattering are coupled together within a single time step. Numerical tests demonstrate that the DUGKS can be adaptively applied to multiscale electron transport, across different regimes.

physics.comp-ph↗

Violation of the Wiedemann-Franz law in coupled thermal and power transport of optical waveguide arrays

In isolated nonlinear optical waveguide arrays with bounded energy spectrum, simultaneous conservation of energy and power of the optical modes enables study of coupled thermal and particle transport in the negative temperature regime. Here, based on exact numerical simulation and rationale from Landauer formalism, we predict generic violation of the Wiedemann-Franz law in such systems. This is rooted in the spectral decoupling of thermal and power current of optical modes, and their different temperature dependence. Our work extends the study of coupled thermal and particle transport into unprecedented regimes, not reachable in natural condensed matter and atomic gas systems.

cond-mat.mes-hall↗

Modulating Thermal Conductivity via Targeted Phonon Excitation

Thermal conductivity is a critical material property in numerous applications, such as those related to thermoelectric devices and heat dissipation. Effectively modulating thermal conductivity has become a great concern in the field of heat conduction. In this study, a quantum strategy is proposed to modulate thermal conductivity by exciting targeted phonons. The results show that the thermal conductivity of graphene can be tailored in the range of 1559 W/m-K (49%) to 4093 W/m-K (128%), compared with the intrinsic value of 3189 W/m-K. A similar trend is also observed for graphene nanoribbons. The results are obtained through both ab initio calculations and molecular dynamics simulations. This brand-new quantum strategy to modulate thermal conductivity paves a way for quantum heat conduction.

cond-mat.mtrl-sci↗

Mirror symmetry decomposition in double-twisted multilayer graphene systems

Due to the observed superconductivity, the alternating twisted trilayer graphene (ATTLG) has drawn great research interest very recently, in which three monolayer graphene (MLG) are stacked in alternating twist way. If one or several of the MLG in ATTLG are replaced by a multilayer graphene, we get a double twisted multilayer graphene (DTMLG). In this work, we theoretically illustrate that, if the DTMLG has a mirror symmetry along z direction like the ATTLG, there exists a mirror symmetry decomposition (MSD), by which the DTMLG can be exactly decoupled into two subsystems with opposite parity. The two subsystems are either a twisted multilayer graphene (single twist) or a multilayer graphene, depending on the stacking configuration. Such MSD can give a clear interpretation about all the novel features of the moiré band structures of DTMLG, e.g. the fourfold degenerate flat bands and the enlarged magic angle. Meanwhile, in such DTMLG, the parity becomes a new degree of freedom of the electrons, so that we can define a parity resolved Chern number for the moiré flat bands. More importantly, the MSD implies that all the novel correlated phases in the twisted multilayer graphene should also exist in the corresponding DTMLGs, since they have the exact same Hamiltonian in form. Specifically, according to the MSD, we predict that the superconductivity should exist in the (1+3+1)-DTMLG.

cond-mat.mes-hall↗

Boosting current-induced molecular dynamics with machine-learning potential

In a current-carrying single-molecular junction (SMJ), a hierarchy of hybrid energy transport processes takes place under a highly nonequilibrium situation, including energy transfer from electrons to molecular vibrations via electron-vibration interaction, energy redistribution within different vibrational modes via anharmonic coupling, and eventual energy transport to surrounding electrodes. A comprehensive understanding of such processes is a prerequisite for their potential applications as single-molecular devices. $Ab$ $initio$ current-induced molecular dynamics (MD) is an ideal approach to address this complicated problem. But the computational cost hinders its usage in systematic study of realistic SMJs. Here, we achieve orders of magnitude improvement in the speed of MD simulation by employing machine-learning potential with accuracy comparable to density functional theory. Using this approach, we show that SMJs with graphene electrodes generate order of magnitude less heating than those with gold electrodes. Our work illustrates the superior heat transport property of graphene as electrodes for SMJs, thanks to its better phonon spectral overlap with molecular vibrations.

cond-mat.mes-hall↗

Observation of biradical spin coupling through hydrogen bonds

Investigation of intermolecular electron spin interaction is of fundamental importance in both science and technology.Here, radical pairs of all-trans retinoic acid molecules on Au(111) are created using an ultra-low temperature scanning tunneling microscope. Antiferromagnetic coupling between two radicals is identified by magnetic-field dependent spectroscopy.The measured exchange energies are from 0.1 to 1.0 meV. The biradical spin coupling is mediated through O-H$\cdots$O hydrogen bonds, as elucidated from analysis combining density functional theory calculation and a modern version of valence bond theory.

cond-mat.mes-hall↗

A unified theory of second sound in two dimensional materials

We develop a unified theory for the second sound in two dimensional materials. Previously studied drifting and driftless second sound are two limiting cases of the theory, corresponding to the drift and diffusive part of the energy flux, respectively. We find that due to the presence of quadratic flexural phonons the drifting second sound does not exist in the thermodynamic limit, while the driftless mode is less affected. This is understood as a result of infinite effective inertia of flexual phonons, due to their constant density states and divergent Bose-Einstein distribution in the long wave length limit. Consequently, the group velocity of the drifting mode is smaller than that of the driftless mode. However, upon tensile strain, the velocity of drifting mode becomes larger. Both of them increase with tensile strain due to the linearization of the flexural phonon dispersion. Our results clarify several puzzles encountered previously and pave the way for exploring wave-like heat transport beyond hydrodynamic regime.

cond-mat.mes-hall↗

Temperature-dependent thermal transport of single molecular junctions from semi-classical Langevin molecular dynamics

Thermal conductance of single molecular junctions at room temperature has been measured recently using picowatt-resolution scanning probes. However, fully understanding thermal transport in a much wider temperature range is needed for the exploration of energy transfer at single-molecular limit and the development of single-molecular devices. Here, employing a semiclassical Langevin molecular dynamics method, a comparative study is performed on the thermal transport of an alkane chain between Au and graphene electrodes, respectively. We illustrate the different roles of quantum statistics and anharmonic interaction in the two types of junctions. For a graphene junction, quantum statistics is essential at room temperature, while the anharmonic interaction is negligible. For a Au junction, it is the other way. Our study paves the way for theoretically understanding thermal transport of realistic single-molecular junctions in the full temperature range by including both quantum statistics and anharmonic interaction within one theoretical framework.

cond-mat.mes-hall↗

Current-Perpendicular-to-Plane Giant Magnetoresistance Effect in van der Waals Heterostructures

Spin-dependent transport in a full van der Waals (vdW) giant magnetoresistance (GMR) junctions with the structure of Fe3GeTe2/XTe2/Fe3GeTe2 (X = Pt, Pd) has been investigated by using first-principles calculations. The ballistic conductance, magnetoresistance (MR) and resistance-area product (RA) have been calculated in a current-perpendicular-to-plane (CPP) geometry. A giant magnetoresistance of around 2000% and RA less than 0.3 Ω μm2 have been found in the proposed vdW CPP GMR. In addition, the spin-orbit coupling effect on transport and anisotropy magnetoresistance (AMR) has also been investigated. The calculated AMR is found to be around 20% in Fe3GeTe2/trilayer-PdTe2/Fe3GeTe2 CPP GMR. Both GMR and AMR in the proposed vdW CPP GMR mainly originate from the bulk electronic structure properties of Fe3GeTe2. This work demonstrates a vdW CPP GMR with superior advantages including perpendicular magnetic anisotropy, large GMR, low RA as well as sizable AMR may stimulate future experimental explorations and should be appealing for their applications in spintronic devices including magnetic sensor and memory.

cond-mat.mtrl-sci↗

Making artificial $\textit{p}_{x,y}$-orbital honeycomb electron lattice on metal surface

We theoretically demonstrate that the desired $p_{x,y}$-orbital honeycomb electron lattice can be readily realized by arranging CO molecules into a hexagonal lattice on Cu(111) surface with scanning tunneling microscopy (STM). The electronic structure of the Cu surface states in the presence of CO molecules is calculated with various methods, \textit{i.e.}~DFT simulations, muffin-tin potential model and tight-binding model. Our calculations indicate that, by measuring the LDOS pattern using STM, the $p$-orbital surface bands can be immediately identified in experiment. We also give an analytic interpretation of the $p$-orbital LDOS pattern with $k \cdot p$ method. Meanwhile, different from the case of graphene, the $p$-orbital honeycomb lattice has two kinds of edge states, which can also be directly observed in STM experiment. Our work points out a feasible way to construct a $p_{x,y}$-orbital honeycomb electron lattice in a real system, which may have exotic properties, such as Wigner crystal, ferromagnetism, $f$-wave superconductivity, quantum anomalous Hall (QAH) effect. Furthermore, we also propose a simple way to calculate and identify the modified Cu surface bands in the Cu/CO systems with the DFT simulations. Considering the recent works about $p$-orbital square lattice in similar systems [M. R. Slot, \textit{et al.} Nat. Phys. \textbf{13}, 672 (2017); Liang Ma, \textit{et al.} Phys. Rev. B \textbf{99}, 205403 (2019)], our work once again illustrates that the artificial electron lattice on metal surface is an ideal platform to study the orbital physics in a controllable way.

cond-mat.mes-hall↗

Mott insulator tuning via structural distortion in monolayer 1T-NbSe2

Mott state in 1T-TaS2 is predicted to host quantum spin liquids (QSL). However, its insulating mechanism is controversial due to complications from interlayer coupling. Here, we study the Mott state in monolayer 1T-NbSe2, an electronic analogy to TaS2 exempt from interlayer coupling, using spectroscopic imaging scanning tunneling microscopy and first principles calculations. Monolayer NbSe2 surprisingly displays two types of Star-of-David (SD) motifs with different Mott gap sizes, that are interconvertible via temperature variation. And, bilayer 1T-NbSe2 shows Mott collapse by interlayer coupling. Our calculation unveils the two types of SDs possess distinct structural distortions, altering the effective Coulomb energies of the central Nb orbital. Our calculation suggests the Mott gap, the same parameter for determining the QSL regime, is tunable with strain. This finding offers a general strategy for manipulating the Mott state in 1T-NbSe2 and related systems via structural distortions, which may be tuned into the potential QSL regime.

cond-mat.mes-hall↗

Angular momentum radiation from current-carrying molecular junctions

We consider the radiation of angular momentum (AM) from current-carrying molecular junctions. Using the nonequilibrium Green's function method, we derive a convenient formula for the AM radiation and apply it to a prototypical benzene molecule junction. We discuss the selection rules for inelastic transitions between the molecular angular momentum eigenstates due to a 6-fold rotational symmetry. Our study provides important insights into the generation of light with AM from DC-biased molecular junctions.

cond-mat.mes-hall↗