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Changming Yue

Publications and source records attributed to Changming Yue.

At least 19 recordsLinked to original sources

Competing Extended-$s$- and $d$-Wave Pairing from Distinct Spin-Fluctuation Channels in Stoichiometric $\mathrm{FeTe}$

The recent observation of superconductivity in stoichiometric $\mathrm{FeTe}$ raises the question of how pairing develops in this tetragonal 11-type chalcogenide once interstitial Fe is removed. We construct an experimentally constrained five-orbital tight-binding model from first-principles calculations and treat electronic correlations and pairing within the fluctuation-exchange approximation. The linearized Eliashberg equation yields competing extended-$s$- and $d_{x^2-y^2}$-wave spin-singlet pairing instabilities. Near stoichiometric filling, spin fluctuations near $(\pi,0)$ and $(0,\pi)$ in the unfolded one-Fe Brillouin zone connect the $\Gamma/M$ hole pockets with the $X/Y$ electron pockets and favor an extended-$s$ gap that changes sign between the hole and electron sheets. Upon electron doping, depletion of the hole pockets shifts the dominant scattering toward the $X$--$Y$ channel near $(\pi,\pi)$, making the $d_{x^2-y^2}$-wave state the leading instability, with nodal lines that avoid most of the Fermi surface. The relative strengths of the two pairing channels vary with filling and interaction strength as the dominant spin-fluctuation channel changes. Under matched interaction strength, temperature, and filling, the extended-$s$ eigenvalue is larger in $\mathrm{FeTe}$ than in $\mathrm{FeSe}$ throughout the range considered, while the $d_{x^2-y^2}$-wave eigenvalue is also generally larger, particularly under electron doping. These results give concrete gap structures against which spectroscopic measurements of stoichiometric $\mathrm{FeTe}$ can be compared.

cond-mat.supr-con

Hall Coefficient Sign Reversal Driven by Orbital-Selective Oxygen-Vacancy Scattering in Nickelate Films

Hall measurements in superconducting bilayer nickelate films show sign reversals that cannot be explained by rigid-band electron doping alone. We combine a DFT+CDMFT-derived correlated multi-orbital quasiparticle model with a $T$-matrix treatment of oxygen-vacancy scattering in a semiclassical Boltzmann transport framework. We find that multiband compensation is insufficient by itself: in-plane vacancies selectively suppress the transport channel dominated by the $d_{x^2-y^2}$ orbital and drive $R_H$ through zero, whereas inner-apical vacancies make $R_H$ more negative. These results identify pocket-resolved and orbital-selective oxygen-vacancy scattering as the microscopic origin of the Hall coefficient sign reversal and provide a framework for oxygen-stoichiometry-dependent transport in nickelate films.

cond-mat.supr-con

Grassmann time-evolving matrix product operators for fermionic impurities coupled to a superconducting bath

The Grassmann time-evolving matrix product operator (GTEMPO) method, which represents the Feynman-Vernon influence functional as a temporal matrix product state, has been shown to be a flexible and potentially scalable solution for fermionic quantum impurity problems. In this work, we extend GTEMPO to solve fermionic impurity problems in the Nambu formalism, in which the impurity is coupled to a superconducting bath. A key insight is that by employing the Bogoliubov transformation for the superconducting bath, one could obtain the analytic expression of the Feynman-Vernon influence functional in a similar form to the case of a normal bath, after which the core algorithms of GTEMPO can be straightforwardly adapted. We demonstrate the accuracy of our method by benchmarking it against exact diagonalization in several exactly solvable cases, and against the continuous-time quantum Monte Carlo method using converged dynamical mean field theory (DMFT) iterations on the imaginary contour in the non-integrable case. In all cases, we perform both imaginary- and real-time calculations to illustrate the flexibility of our method. These results illustrate that our method could be potentially useful as an impurity solver in DMFT as well as its non-equilibrium extension for fermionic impurity problems in the Nambu formalism.

cond-mat.str-el

Possible Enhancement of Superconductivity in Ambient-Pressure La$_3$Ni$_2$O$_7$ Thin Film

As an unconventional superconducting system capable of reaching 60 K under ambient pressure, the La$_3$Ni$_2$O$_7$ thin film superconductor has recently become a focal point in the field of superconductivity, calling for further theoretical exploration of its possible pairing mechanisms. In this work, we employ the fluctuation exchange (FLEX) approximation to systematically analyze the superconducting properties of a previously proposed two-site, two-orbital model for the La$_3$Ni$2$O$7$ thin film in the weakly correlated regime, with particular emphasis on its dependence on hole doping. Through a more detailed examination of the Fermi-surface topology, we find that when a $\delta$ pocket composed of the $d_{z^{2}}$ antibonding orbital emerges near the $\Gamma$ point, its nesting with the $\gamma$ pocket, together with the nesting between the $\alpha$ and $\beta$ pockets, leads to a mutual enhancement of $s{\pm}$-wave pairing at the corresponding wave vector. Furthermore, we propose that this nesting-driven enhancement of spin-fluctuation-induced pairing may provide a viable mechanism for enhancing superconductivity.

cond-mat.supr-con

Electronic structures across superconductor-insulator transition in Ruddlesden-Popper bilayer nickelate films

High-transition-temperature ($T_{C}$) superconductivity is recently discovered in Ruddlesden-Popper (RP) nickelate films with extraordinarily strong oxidation. While investigating phase diagrams is essential for uncovering the superconducting mechanism, the oxygen-tuned superconductor-insulator transition (SIT) in RP nickelates differs fundamentally from that in cuprates or iron-based systems. Here, we unveil the evolution of electronic structure in RP bilayer nickelate thin films across the SIT, combining angle-resolved photoemission spectroscopy (ARPES) and X-ray absorption spectroscopy (XAS) for both occupied and unoccupied states. In the superconducting state, a coherent quasiparticle band near Fermi level ($E_{F}$) coexists with an incoherent waterfall feature at high energy, paralleling that in cuprates. Approaching the insulating state with oxygen deficiency, the spectral weight of the occupied coherent quasiparticle band is gradually suppressed, accompanied by pronounced density of states redistribution and orbital reconfiguration in unoccupied states. These results reveal the electronic origin of the SIT in the phase diagram, which transcends carrier doping effects and oxygen vacancy states. Our findings point to a decisive role of oxygen in shaping the essential electronic landscape of RP bilayer nickelates, offering crucial insights into the superconducting mechanism.

cond-mat.supr-con

Angle-resolved photoemission spectroscopy of superconducting (La,Pr)3Ni2O7/SrLaAlO4 heterostructures

Ruddlesden-Popper bilayer nickelate thin film superconductors discovered under ambient pressure enable vast possibilities for investigating electronic structures of the superconducting state. Here, we report angle-resolved photoemission spectroscopy (ARPES) measurements of 1, 2, and 3 unit-cell epitaxial La2.85Pr0.15Ni2O7 films grown on SrLaAlO4 substates, through pure-oxygen in situ sample transportation. Evidence obtained using photons with distinct probing depths shows that conduction is localized primarily at the first unit cell near the interface. Scanning transmission electron microscopy (STEM), together with energy-dispersive X-ray spectroscopy (EDS) and electron energy loss spectroscopy (EELS), indicates that interfacial Sr diffusion and pronounced p-d hybridization gradient may collectively account for the interfacial confinement of conduction. Fermi surface maps reveal hole doping compared to non-superconducting ambient-pressure bulk crystals. Measurements of dispersive band structures suggest the contributions from both Ni dx2-y2 and dz2 orbitals at the Fermi level. Density functional theory (DFT) + U calculations capture qualitative features of the ARPES results, consistent with a hole-doped scenario. These findings constrain theoretical models of the superconducting mechanism and suggest potential for enhancing superconductivity in nickelates under ambient pressure.

cond-mat.supr-con

Correlated electronic structures and unconventional superconductivity in bilayer nickelate heterostructures

The recent discovery of ambient-pressure superconductivity in thin-film bilayer nickelates opens new possibilities for investigating electronic structures in this new class of high-transition temperature $T_C$ superconductors. Here, we construct a realistic multi-orbital Hubbard model for the thin-film system, by integrating ab initio calculations with scanning transmission electron microscopy (STEM) measurements, which reveal a higher-symmetry lattice. The interaction parameters are calculated with the constrained random phase approximation (cRPA). Density functional theory (DFT) plus cluster dynamical mean-field theory (CDMFT) calculations, with cRPA calculated on-site Coulomb repulsive $U$ and experimentally measured electron filling $n$, quantitatively reproduces Fermi surfaces from angle-resolved photoemission spectroscopy (ARPES) experiments. The distinct Fermi surface topology from simple DFT+$U$ results features the indispensable role of correlation effects. Based upon the correlated electronic structures, A modified random-phase-approximation (RPA) approach yields a pronounced $s^{\pm}$-wave pairing instability, due to the strong spin fluctuations originated from Fermi surface nesting between bands with predominantly $d_{z^{2}}$ characters. Our findings highlight the quantitative effectiveness of the DFT+cRPA+CDMFT approach that precisely determines correlated electronic structure parameters without fine-tuning. The revealed intermediate correlation effect may explain the same order-of-magnitude onset $T_C$ observed both in pressured bulk and strained thin film bilayer nickelates.

cond-mat.str-el

Barycentric rational function approximation made simple: A fast analytic continuation method for Matsubara Green's functions

Analytic continuation is a critical step in quantum many-body computations, connecting imaginary-time or Matsubara Green's functions with real-frequency spectral functions, which can be directly compared to experimental results. However, due to the ill-posed nature of the analytic continuation problems, they have not been completely solved so far. In this paper, we suggest a simple, yet highly efficient method for analytic continuations of Matsubara Green's functions. This method takes advantage of barycentric rational functions to directly interpolate Matsubara Green's functions. At first, the nodes and weights of the barycentric rational functions are determined by the adaptive Antoulas-Anderson algorithm, avoiding reliance on the non-convex optimization. Next, the retarded Green's functions and the relatively spectral functions are evaluated by the resulting interpolants. We systematically explore the performance of this method through a series of toy models and realistic examples, comparing its accuracy and efficiency with other popular methods, such as the maximum entropy method. The benchmark results demonstrate that the new method can accurately reproduce not only continuous but also discrete spectral functions, irrespective of their positive definiteness. It works well even in the presence of intermediate noise, and outperforms traditional analytic continuation methods in computational speed. We believe that this method should stand out for its robustness against noise, broad applicability, high precision, and ultra efficiency, offering a promising alternative to the maximum entropy method.

cond-mat.str-el

Gigantic-oxidative atomic-layer-by-layer epitaxy for artificially designed complex oxides

In designing material functionalities for transition metal oxides, lattice structure and d-orbital occupancy are key determinants. However, the modulation of these two factors is inherently limited by the need to balance thermodynamic stability, growth kinetics, and stoichiometry precision, particularly for metastable phases. We introduce a methodology, namely the gigantic-oxidative atomic-layer-by-layer epitaxy (GOALL-Epitaxy), enhancing oxidation power 3-4 orders of magnitude beyond conventional pulsed laser deposition (PLD) and oxide molecular beam epitaxy (OMBE), while ensuring atomic-layer-by-layer growth of designed complex structures. Thermodynamic stability is markedly augmented with stronger oxidation at elevated temperatures, whereas growth kinetics is sustained by laser ablation at lower temperatures. We demonstrate the accurate growth of complex nickelates and cuprates, especially an artificially designed structure with alternating single and double NiO2 layers possessing distinct nominal d-orbital occupancy, as a parent of high-temperature superconductor. The GOALL-Epitaxy enables material discovery within the vastly broadened growth parameter space.

cond-mat.str-el

Surface skyrmions and dual topological Hall effect in antiferromagnetic topological insulator EuCd$_2$As$_2$

In this work, we synthesized single crystal of EuCd$_2$As$_2$, which exhibits A-type antiferromagnetic (AFM) order with in-plane spin orientation below $T_N$ = 9.5~K.Optical spectroscopy and transport measurements suggest its topological insulator (TI) nature with an insulating gap around 0.1eV. Remarkably, a dual topological Hall resistivity that exhibits same magnitude but opposite signs in the positive to negative and negative to positive magnetic field hysteresis branches emerges below 20~K. With magnetic force microscopy (MFM) images and numerical simulations, we attribute the dual topological Hall effect to the Néel-type skyrmions stabilized by the interactions between topological surface states and magnetism, and the sign reversal in different hysteresis branches indicates potential coexistence of skyrmions and antiskyrmions. Our work uncovers a unique two-dimensional (2D) magnetism on the surface of intrinsic AFM TI, providing a promising platform for novel topological quantum states and AFM spintronic applications.

cond-mat.supr-con

Correlated electronic structure of Pb$_{10-x}$Cu$_x$(PO4)$_6$O

Recently, above-room temperature superconductivity was reported in the Cu doped lead apatite Pb$_{10-x}$Cu$_x$(PO4)$_6$O, dubbed LK-99. By relaxing the structure with Cu substitution, we derive a four-band low-energy model with two 3/4 filled bands of predominantly Cu $d_{xz}$ and $d_{yz}$ character and two filled O $p_x$ and $p_y$ bands. This model is further downfolded to a two-band Cu-$d_{xz/yz}$ model. Using {\it ab-initio} derived interaction parameters, we perform dynamical mean field theory calculations to determine the correlated electronic structure in the normal state. These calculations yield a Mott insulator at $x=1$ and a strongly correlated non-Fermi liquid metal upon doping. The very large interaction versus bandwidth ratio $U/W\approx 30$-$50$ and the local moment paramagnetic behavior in the relevant filling regime are hard to reconcile with diamagnetism and high-temperature superconductivity. Hence, our calculations suggest that this behavior should come from a component with a different stoichiometry.

cond-mat.str-el

Instability of Pa$\overline 3$ Cs$_{3}$C$_{60}$ at ambient pressure and superconducting state of the FCC phase

The alkali-doped fulleride Cs$_{3}$C$_{60}$, crystallized in the space group Fm$\overline 3$m or Pm$\overline 3$n, exhibits unconventional $s$-wave superconductivity under pressure with a maximum $T_c\sim 38$ K. Recently, a new primitive-cubic-structured Cs$_{3}$C$_{60}$ phase corresponding to the space group Pa$\overline 3$ has been reported (arXiv:2208.09429) and the authors observed superconductivity at ambient pressure. Using density-functional theory (DFT) calculations, we show that the proposed Pa$\overline 3$ structure is not stable under ionic relaxation, but transforms into the FCC structure. We study the normal and superconducting state of the stable FCC phase at different temperatures and volumes using DFT plus dynamical mean-field theory (DFT+DMFT) in the Nambu formalism. As temperature increases, the transition between superconductor and normal metal (Mott insulator) at small (big) volume is found to be second (first) order. The recently developed maximum entropy analytic continuation method for the anomalous-self-energy is used to study the momentum-resolved spectra and optical conductivity.

cond-mat.supr-con

Light-induced insulator-metal transition in Sr$_2$IrO$_4$ reveals the nature of the insulating ground state

Sr$_2$IrO$_4$ has attracted a lot of attention due to its structural and electronic similarities to La$_2$CuO$_4$ which is the parent compound of high-T$_c$ superconducting cuprates. It was proposed to be a strong spin-orbit coupled J$_{eff}$ = 1/2 Mott insulator, but the Mott nature of its insulating ground state and the origin of the gap have not been conclusively established. Here, we use ultrafast laser pulses to realize an insulator-metal transition in Sr$_2$IrO$_4$ and probe the resulting dynamics using time- and angle-resolved photoemission spectroscopy. We observe a closing of the gap and the formation of weakly-renormalized electronic bands in the gap region. Comparing these observations to the expected temperature and doping evolution of Mott gaps and Hubbard bands provides clear evidence that the insulating state does not originate from Mott correlations. We instead propose a correlated band insulator picture, where antiferromagnetic correlations play a key role in the opening of the gap. More broadly, our results demonstrate that energy-momentum resolved nonequilibrium dynamics can be used to clarify the nature of equilibrium states in correlated materials.

cond-mat.str-el

Maximum entropy analytic continuation of anomalous self-energies

The anomalous self-energy plays an important role in the analysis of superconducting states. Its spectral weight provides information on the pairing glue of superconductors, but it can change in sign. In many numerical approaches, for example Monte Carlo methods based on the Nambu formalism, the anomalous self-energy is obtained on the Matsubara axis, and nonpositive spectral weight cannot be directly obtained using the standard maximum entropy analytic continuation method. Here, we introduce an auxiliary self-energy corresponding to a linear combination of the normal and anomalous self-energies. We analytically and numerically prove that this auxiliary function has non-negative spectral weight independent of the pairing symmetry, which allows to compute the sign-changing spectrum of the original self-energy using the maximum entropy approach. As an application, we calculate the momentum-resolved spectral function of K$_3$C$_{60}$ in the superconducting state.

cond-mat.supr-con

Tunable Dirac Semimetals with Higher-order Fermi Arcs in Kagome Lattices Pd$_3$Pb$_2$X$_2$ (X = S, Se)

Bulk-boundary correspondence has achieved a great success in the identification of topological states. However, this elegant strategy doesn't apply to the Dirac semimetals (DSMs). Here, we propose that kagome lattices Pd$_3$Pb$_2$X$_2$ (X = S, Se) are unique type-I DSMs without surface Fermi arc states, which are different from the previous well-known DSMs, such as Na$_3$Bi and Cd$_3$As$_2$. Pd$_3$Pb$_2$X$_2$ are characterized by nontrivial topological invariant Z$_3$, guaranteeing a higher-order bulk-hinge correspondence and the existence of higher-order Fermi arcs, as well as fractional corner charges on the hinges. The type-I DSMs are located at the phase boundaries of several topological phases, including type-II DSMs and three-dimensional weak topological insulators. The phase transitions can be easily manipulated by external strain. Our results provide feasible platforms for the study of these unique DSMs and the related phase transitions.

cond-mat.mtrl-sci

Interaction Driven Topological Phase Transition in Monolayer CrCl$_2$(pyrazine)$_2$

The quadratic band crossing points (QBCPs) at Fermi level in two-dimension have been proposed to be unstable under electron-electron interaction. The possible interaction driven states include quantum anomalous Hall (QAH) state and various nematic ordered states. In this work, motivated by the discovery of ferromagnetic van der Waals layered metal-organic framework CrCl$_2$(pyrazine)$_2$, we theoretically propose that the single layer of CrCl$_2$(pyrazine)$_2$ might realize one or some of these interaction driven states based on the QBCP protected by $C_4$ symmetry. By introducing the short-range density-density type repulsion interactions into this system, we have found the phase diagram depending on different interaction range and strength. The exotic phases include the staggered chiral flux state manifesting QAH effect, the site-nematic insulator and the site-nematic Dirac semimetal state. The QAH state is robust against perturbations breaking the QBCP but it is weakened by increasing temperature. The metal-organic framework is tunable by changing the transition-metal elements, which might improve the gap size and stability of this interaction induced QAH state.

cond-mat.mtrl-sci

Superconductivity enhanced by pair fluctuations between wide and narrow bands

Full or empty narrow bands near the Fermi level are known to enhance superconductivity by promoting scattering processes and spin fluctuations. Here, we demonstrate that doublon-holon fluctuations in systems with half-filled narrow bands can similarly boost the superconducting $T_c$. We study the half-filled attractive bilayer Hubbard model on the square lattice using dynamical mean-field theory. The band structure of the noninteracting system contains a wide band formed by bonding orbitals and a narrow band formed by antibonding orbitals, with bandwidths tunable by the inter-layer hopping. The shrinking of the narrow band can lead to a substantial increase in the superconducting order parameter and phase stiffness in the wide band. At the same time, the coupling to the wide band allows the narrow band to remain superconducting -- and to reach the largest order parameter -- in the flat band limit. We develop an anomalous worm sampling method to study superconductivity in the limit of vanishing effective hopping. By analyzing the histogram of the local eigenstates, we clarify how the interplay between different interaction terms in the bonding/antibonding basis promotes pair fluctuations and superconductivity.

cond-mat.supr-con

Doping asymmetry and layer-selective metal-insulator transition in trilayer K$_{3+x}$C$_{60}$

Thin films provide a versatile platform to tune electron correlations and explore new physics in strongly correlated materials. Epitaxially grown thin films of the alkali-doped fulleride K$_{3+x}$C$_{60}$, for example, exhibit %various intriguing phenomena, including Mott transitions and superconductivity, depending on dimensionality and doping. Surprisingly, in the trilayer case, a strong electron-hole doping asymmetry has been observed in the superconducting phase, which is absent in the three-dimensional bulk limit. Using density-functional theory plus dynamical mean-field theory, we show that this doping asymmetry results from a substantial charge reshuffling from the top layer to the middle layer. While the nominal filling per fullerene is close to $n=3$, the top layer rapidly switches to an $n=2$ insulating state upon hole doping, which \textcolor{black}{implies a} doping asymmetry of the superconducting gap. The interlayer charge transfer and layer-selective metal-insulator transition result from the interplay between crystal field splittings, strong Coulomb interactions, and an effectively negative Hund coupling. This peculiar charge reshuffling is absent in the monolayer system, which is an $n=3$ Mott insulator, as expected from the nominal filling.

cond-mat.str-el