arXiv subjects

Masatoshi Imada

Publications and source records attributed to Masatoshi Imada.

At least 37 records · Page 2Linked to original sources

arXiv2021

Gapless spin-liquid phase in an extended spin 1/2 triangular Heisenberg model

We numerically study the Heisenberg models on triangular lattices by extending it from the simplest equilateral lattice with only the nearest-neighbor exchange interaction. We show that, by including an additional weak next-nearest-neighbor interaction, a quantum spin-liquid phase is stabilized against the antiferromagnetic order. The spin gap (triplet excitation gap) and spin correlation at long distances decay algebraically with increasing system size at the critical point between the antiferromagnetic phase and the spin-liquid phase. This algebraic behavior continues in the spin-liquid phase as well, indicating the presence of an unconventional critical (algebraic spin-liquid) phase characterized by the dynamical and anomalous critical exponents $z+η\sim1$. Unusually small triplet and singlet excitation energies found in extended points of the Brillouin zone impose constraints on this algebraic spin liquid.

cond-mat.str-el↗

arXiv2021

Charge Order and Superconductivity as Competing Brothers in Cuprate High-$T_{\rm c}$ Superconductors

Studies on the interplay between the charge order and the $d$-wave superconductivity in the copper-oxide high $T_{\rm c}$ superconductors are reviewed with a special emphasis on the exploration based on the unconventional concept of the electron fractionalization and its consequences supported by solutions of high-accuracy quantum many-body solvers. Severe competitions between the superconducting states and the charge inhomogeneity including the charge/spin striped states revealed by the quantum many-body solvers are first addressed for the Hubbard models and then for the {\it ab initio} Hamiltonians of the cuprates derived without adjustable parameters to represent the low-energy physics of the cuprates. The charge inhomogeneity and superconductivity are born out of the same mother, namely, the carrier attraction arising from the strong Coulomb repulsion near the Mott insulator (Mottness) and accompanied electron fractionalization. The same mother makes the severe competition of the two brothers inevitable. The electron fractionalization has a remarkable consequences on the mechanism of the superconductivity. Recent explorations motivated by the concept of the fractionalization and their consequences on experimental observations in energy-momentum resolved spectroscopic measurements including the angle resolved photoemission spectroscopy (ARPES) and the resonant inelastic X-ray spectroscopy (RIXS) are overviewed, with future vision for the integrated spectroscopy to challenge the long-standing difficulties in the cuprates as well as in other strongly correlated matter in general.

cond-mat.str-el↗

arXiv2021

Dirac-type nodal spin liquid revealed by refined quantum many-body solver using neural-network wave function, correlation ratio, and level spectroscopy

Pursuing fractionalized particles that do not bear properties of conventional measurable objects, exemplified by bare particles in the vacuum such as electrons and elementary excitations such as magnons, is a challenge in physics. Here we show that a machine-learning method for quantum many-body systems that has achieved state-of-the-art accuracy reveals the existence of a quantum spin liquid (QSL) phase in the region $0.49\lesssim J_2/J_1\lesssim0.54$ convincingly in spin-1/2 frustrated Heisenberg model with the nearest and next-nearest neighbor exchanges, $J_1$ and $J_2$, respectively, on the square lattice. This is achieved by combining with the cutting-edge computational schemes known as the correlation ratio and level spectroscopy methods to mitigate the finite-size effects. The quantitative one-to-one correspondence between the correlations in the ground state and the excitation spectra enables the reliable identification and estimation of the QSL and its nature. The spin excitation spectra containing both singlet and triplet gapless Dirac-like dispersions signal the emergence of gapless fractionalized spin-1/2 Dirac-type spinons in the distinctive QSL phase. Unexplored critical behavior with coexisting and dual power-law decays of Néel antiferromagnetic and dimer correlations is revealed. The power-law decay exponents of the two correlations differently vary with $J_2/J_1$ in the QSL phase and thus have different values except for a single point satisfying the symmetry of the two correlations. The isomorph of excitations with the cuprate $d$-wave superconductors implies a tight connection between the present QSL and superconductivity. This achievement demonstrates that the quantum-state representation using machine learning techniques, which had mostly been limited to benchmarks, is a promising tool for investigating grand challenges in quantum many-body physics.

cond-mat.str-el↗

arXiv2021

Resonant Inelastic X-Ray Scattering Spectra of Cuprate Superconductors Predicted by Model of Fractionalized Fermions

We theoretically analyze the intensity of the resonant inelastic X-ray scattering (RIXS) based on Ansatz that the electron is fractionalized into two components. By fitting the angle resolved photoemission spectroscopy (ARPES) data of a cuprate high-$T_{\rm c}$ superconductor Bi$_2$Sr$_2$CaCu$_2$O$_{8+δ}$ and the accompanied machine learning results obtained before by Yamaji {\it et al.} (arXiv:1903.08060), we determine the paprameters of the two-component fermion model which describes the electron fractionalization. The RIXS spectra are predicted by using this description. We find that the intensity is enhanced in the superconducting phase relative to the normal or pseudogap phase. Since the enhancement is unusual, we propose this can be used as a critical test whether the unconventional electron fractionalization captures the essence of the cuprate superconductivity. This type of combined analyses using multiple independent spectroscopy data, with the help of theoretical and machine learning insights, regarded as {\it integrated spectroscopy} opens a new route to study difficult open issues in strongly correlated electron systems.

cond-mat.str-el↗

arXiv2021

Ab initio Derivation of Low-Energy Hamiltonians for Systems with Strong Spin-Orbit Interaction and Its Application to Ca5Ir3O12

We present an ab initio derivation method for effective low-energy Hamiltonians of material with strong spin-orbit interactions. The effective Hamiltonian is described in terms of the Wannier function in the spinor form, and effective interactions are derived with the constrained random phase approximation (cRPA) method. Based on this formalism and the developed code, we derive an effective Hamiltonian of a strong spin-orbit interaction material Ca5Ir3O12. This system consists of three edge-shared IrO6 octahedral chains arranged along the c axis, and the three Ir atoms in the ab plane compose a triangular lattice. For such a complicated structure, we need to set up the Wannier spinor function under the local coordinate system. We found that a density-functional band structure near the Fermi level is formed by local dxy and dyz orbitals. Then, we constructed the ab initio dxy/dyz model. The estimated nearest neighbor transfer t is close to 0.2 eV, and the cRPA onsite U and neighboring V electronic interactions are found to be 2.4-2.5 eV and 1 eV, respectively. The resulting characteristic correlation strength defined by (U-V)/t is above 7, and thus this material is classified as a strongly correlated electron system. The onsite transfer integral involved in the spin-orbit interaction is 0.2 eV, which is comparable to the onsite exchange integrals near 0.2 eV, indicating that the spin-orbit-interaction physics would compete with the Hund physics. Based on these calculated results, we discuss possible rich ground-state low-energy electronic structures of spin, charge and orbitals with competing Hund, spin-orbit and strong correlation physics.

cond-mat.str-el↗

arXiv2021

Local moments versus itinerant antiferromagnetism: magnetic phase diagram and spectral properties of the anisotropic square lattice Hubbard model

Using a cluster extension of the dynamical mean-field theory (CDMFT) we map out the magnetic phase diagram of the anisotropic square lattice Hubbard model with nearest-neighbor intrachain $t$ and interchain $t_{\perp}$ hopping amplitudes at half-filling. A fixed value of the next-nearest-neighbor hopping $t'=-t_{\perp}/2$ removes the nesting property of the Fermi surface and stabilizes a paramagnetic metal phase in the weak-coupling regime. In the isotropic and moderately anisotropic regions, a growing spin entropy in the metal phase is quenched out at a critical interaction strength by the onset of long-range antiferromagnetic (AF) order of preformed local moments. It gives rise to a first-order metal-insulator transition consistent with the Mott-Heisenberg picture. In contrast, a strongly anisotropic regime $t_{\perp}/t\lesssim 0.3$ displays a quantum critical behavior related to the continuous transition between an AF metal phase and the AF insulator. Hence, within the present framework of CDMFT, the opening of the charge gap is magnetically driven as advocated in the Slater picture. We also discuss how the lattice-anisotropy-induced evolution of the electronic structure on a metallic side of the phase diagram is tied to the emergence of quantum criticality.

cond-mat.str-el↗

arXiv2020

Charge dynamics of correlated electrons: Variational description with inclusion of composite fermions

We propose a method to calculate the charge dynamical structure factors for the ground states of correlated electron systems based on the variational Monte Carlo method. Our benchmarks for the one- and two-dimensional Hubbard models show that inclusion of composite-fermion excitations in the basis set greatly improves the accuracy, in reference to the exact charge dynamical structure factors for clusters. Together with examination for larger systems beyond tractable sizes by the exact diagonalization, our results indicate that the variational Monte Carlo method is a promising way for studies on the nature of charge dynamics in correlated materials such as the copper oxide superconductors, if the composite-fermion excitations are properly included in the restricted Hilbert space of intermediate states in the linear response theory. Our results are consistent with the particle-hole excitations inferred from the single-particle spectral function $A(\mathbf{k}, ω)$ in the literature. We also discuss the importance of incorporating nonlocal composite fermion for more accurate description. Future issues for further improvements are also discussed.

cond-mat.str-el↗

arXiv2019

Ab Initio Study on Superconductivity and Inhomogeneity in Hg-based Cuprate Superconductor

Understanding physics of high-$T_c$ cuprate superconductors remains one of the important problems in materials science. Though a number of diverse theories argue about the superconductivity and competing orders, ab initio and quantitative understanding is lacking. Here, we reproduce the experimental phase diagram of HgBa$_2$CuO$_{4+y}$ by solving its ab initio low-energy effective Hamiltonian without adjustable parameters. It shows a superconducting phase in a wide range of hole density $δ$, and its competition with charge period-4 plus spin period-8 stripe order near $δ\sim 0.1$, in agreement with experimental results including recent X-ray scattering. Then a crucial role of off-site interactions in stabilizing the superconductivity is elucidated with emphasis on charge fluctuations. It also clarifies the condensation energy mainly contributed from the onsite Coulomb interaction. The present achievement will enable deeper, predictable understanding on open issues of the high-$T_c$ superconducting mechanism and promote ab initio studies on strongly correlated electrons beyond parametrized model studies.

cond-mat.str-el↗

arXiv2019

Single-particle spectral function formulated and calculated by variational Monte Carlo method with application to $d$-wave superconducting state

A method to calculate the one-body Green's function for ground states of correlated electron materials is formulated by extending the variational Monte Carlo method. We benchmark against the exact diagonalization (ED) for the one- and two-dimensional Hubbard models of 16 site lattices, which proves high accuracy of the method. The application of the method to larger-sized Hubbard model on the square lattice correctly reproduces the Mott insulating behavior at half filling and gap structures of $d$-wave superconducting state of the hole doped Hubbard model in the ground state optimized by enforcing the charge uniformity, evidencing a wide applicability to strongly correlated electron systems. From the obtained $d$-wave superconducting gap of the charge uniform state, we find that the gap amplitude at the antinodal point is several times larger than the experimental value, when we employ a realistic parameter as a model of the cuprate superconductors. The effective attractive interaction of carriers in the $d$-wave superconducting state inferred for an optimized state of the Hubbard model is as large as the order of the nearest-neighbor transfer, which is far beyond the former expectation in the cuprates. We discuss the nature of the superconducting state of the Hubbard model in terms of the overestimate of the gap and the attractive interaction in comparison to the cuprates.

cond-mat.str-el↗

arXiv2019

$\textit{Ab initio}$ derivation of effective Hamiltonian for La$_{2}$CuO$_{4}$/La$_{1.55}$Sr$_{0.45}$CuO$_{4}$ heterostructure

We formulate a method of deriving effective low-energy Hamiltonian for nonperiodic systems such as interfaces for strongly correlated electron systems by extending conventional multi-scale $\textit{ab initio}$ scheme for correlated electrons (MACE). We apply the formalism to copper-oxide high $T_{\rm c}$ superconductors in an example of the interface between overdoped La$_{2-x}$Sr$_{x}$CuO$_{4}$ and Mott insulating La$_{2}$CuO$_{4}$ recently realized experimentally. We show that the parameters of the $E_g$ Hamiltonian derived for the La$_{2}$CuO$_{4}$/La$_{1.55}$Sr$_{0.45}$CuO$_{4}$ superlattice differ considerably from those for the bulk La$_{2}$CuO$_{4}$, particularly significant in the partially-screened Coulomb parameters and the level offset between the $d_{x^{2}-y^{2}}$ and $d_{z^{2}}$ orbitals, $ΔE$. In addition, we investigate the effect of the lattice relaxation on the $E_g$ Hamiltonian by carefully comparing the parameters derived before and after the structure optimization. We find that the CuO$_{6}$ octahedra distort after the relaxation as a consequence of the Madelung potential difference between the insulator and metal sides, by which the layer dependence of the hopping and Coulomb parameters becomes more gradual than the unrelaxed case. Furthermore, the structure relaxation dramatically changes the $ΔE$ value and the occupation number at the interface. This study not only evidences the importance of the ionic relaxation around interfaces but also provides a set of layer-dependent parameters of the $E_g$ Hamiltonian, which is expected to provide further insight into the interfacial superconductivity when solved with low-energy solvers.

cond-mat.str-el↗

arXiv2019

Effective Hamiltonian for cuprate superconductors derived from multi-scale ab initio scheme with level renormalization

Three-types (three-band, two-band and one-band) of effective Hamiltonians for the HgBa$_2$CuO$_4$ and three-band effective Hamiltonian for La$_2$CuO$_4$ are derived beyond the level of the constrained-GW approximation combined with the self-interaction correction (cGW-SIC) derived in Hirayama et al. Phys. Rev. B 98, 134501 (2018) by improving the treatment of the interband Hartree energy. The charge gap and antiferromagnetic ordered moment show good agreement with the experimental results when the present effective Hamiltonian is solved, indicating the importance of the present refinement. The obtained Hamiltonians will serve to clarify the electronic structures of these copper oxide superconductors and to elucidate the superconducting mechanism.

cond-mat.str-el↗

arXiv2018

Stripe and superconducting order competing in the Hubbard model on a square lattice studied by a combined variational Monte Carlo and tensor network method

The long-studied Hubbard model is one of the simplest models of copper-oxide superconductors. However, the connection between the model and the experimental phase diagram is still under debate, in particular regarding the existence and extent of the $d$-wave superconducting phase. Recent rapid progress in improving the accuracy of numerical solvers has opened a way to answer this question reliably. Here, we study the hole-doping concentration ($δ$) dependence of the Hubbard model in the ground states on a square lattice at strong coupling $U/t=10$, for the on-site interaction $U$ and the transfer $t$, using a variational Monte Carlo method. The method, which combines tensor network and Lanczos methods on top of Pfaffian wave functions, reveals a rich phase diagram, in which many orders compete severely and degenerate within the energy range of 0.01$t$. We have identified distinct phases including a uniform $d$-wave superconducting phase for $0.17\lesssim δ\lesssim0.22$ and a stripe charge/spin ordered phase for $δ\lesssim0.17$ with the stripe period depending on $δ$, together with presumable spatially coexisting antiferromagnetic and stripe order for $δ\lesssim0.07$ and coexisting stripe and $d$-wave superconductivity for $0.07\lesssimδ\lesssim0.17$. The present, improved method revealed a wider region of a charge uniform superconducting phase than the previous studies and shows a qualitative similarity to the phase diagram of the cuprate superconductors. The superconducting order parameter is largest at doping of around $δ=0.17$ in the ground state, which undergoes phase transitions from an inhomogeneous to a uniform state.

cond-mat.str-el↗

arXiv2018

Large-scale intermittency and rare events boosted at dimensional crossover in anisotropic turbulence

Understanding rare events in turbulence provides a basis for the science of extreme weather, for which the atmosphere is modeled by Navier-Stokes equations (NSEs). In solutions of NSEs for isotropic fluids, various quantities, such as fluid velocities, roughly follow Gaussian distributions, where extreme events are prominent only in small-scale quantities associated with the dissipation-dominating length scale or anomalous scaling regime. Using numerical simulations, this study reveals another universal promotion mechanism at much larger scales if three-dimensional fluids accompany strong two-dimensional anisotropies, as is the case in the atmosphere. The dimensional crossover between two and three dimensions generates prominent fat-tailed non-Gaussian distributions with intermittency accompanied by colossal chain-like structures with densely populated self-organized vortices (serpentinely organized vortices (SOV)). The promotion is caused by a sudden increase of the available phase space at the crossover length scale. Since the discovered intermittency can involve much larger energies than those in the conventional intermittency in small spatial scales, it governs extreme events and chaotic unpredictability in the synoptic weather system.

physics.flu-dyn↗

arXiv2018

mVMC - Open-source software for many-variable variational Monte Carlo method

mVMC (many-variable Variational Monte Carlo) is an open-source software based on the variational Monte Carlo method applicable for a wide range of Hamiltonians for interacting fermion systems. In mVMC, we introduce more than ten thousands variational parameters and simultaneously optimize them by using the stochastic reconfiguration (SR) method. In this paper, we explain basics and user interfaces of mVMC. By using mVMC, users can perform the calculation by preparing only one input file of about ten lines for widely studied quantum lattice models, and can also perform it for general Hamiltonians by preparing several additional input files. We show the benchmark results of mVMC for the Hubbard model, the Heisenberg model, and the Kondo-lattice model. These benchmark results demonstrate that mVMC provides ground-state and low-energy-excited-state wave functions for interacting fermion systems with high accuracy.

cond-mat.str-el↗

arXiv2018

Excitons and Dark Fermions as Origins of Mott Gap, Pseudogap and Superconductivity in Cuprate Superconductors --- General Idea and Basic Concept Based on Gap Physics

Theory of doped Mott insulators is revisited in the light of recent understanding on the singular self-energy structure of the single-particle Green's function. The unique pole structure in the self-energy induces the high-temperature superconductivity in the anomalous part, while it generates Mott gap and pseudogap in the normal part. Here, we elucidate that fractionalization of electrons, which is exactly hold in the Mott insulator in the atomic limit, more generally produces the emergent Mott-gap fermion and dark (hidden) fermions. It does not require any spontaneous symmetry breaking. The two gaps are the consequences of the hybridization of these two fermions with quasiparticles. We further propose that the Mott-gap fermion and dark fermions are the fermionic component of Frenkel- and Wannier-type excitons, respectively, which coexist in the doped Mott insulator. The Bose-Einstein condensation of the Frenkel-type excitons allowed without spontaneous symmetry breaking holds a key for understanding the unique pole structure and the pseudogap through the instantaneous hybridization between the fractionalized quasiparticle and the dark fermion in analogy with the Mott gap. We argue that the high-$T_{\rm c}$ superconductivity is ascribed to the dipole attraction of the Wannier-type excitons. The gap formation mechanism is compared with that caused by conventional spontaneous symmetry breaking known over condensed matter and elementary particle physics including quantum chromodynamics. We propose a theoretical framework and discuss experimental tests to analyze this idea and concept.

cond-mat.str-el↗

arXiv2018

Direct Connection between Mott Insulator and d-Wave High-Temperature Superconductor Revealed by Continuous Evolution of Self-Energy Poles

The high-temperature superconductivity in copper oxides emerges when carriers are doped into the parent Mott insulator. This well-established fact has, however, eluded a microscopic explanation. Here we show that the missing link is the self-energy pole in the energy-momentum space. Its continuous evolution with doping directly connects the Mott insulator and high-temperature superconductivity. We show this by numerically studying the extremely small doping region close to the Mott insulating phase in a standard model for cuprates, the two-dimensional Hubbard model. We first identify two relevant self-energy structures in the Mott insulator; the pole generating the Mott gap and a relatively broad peak generating the so-called waterfall structure, which is another consequence of strong correlations present in the Mott insulator. We next reveal that either the Mott-gap pole or the waterfall structure (the feature at the energy closer to the Fermi level) directly transforms itself into another self-energy pole at the same energy and momentum when the system is doped with carriers. The anomalous self-energy yielding the superconductivity is simultaneously born exactly at this energy-momentum point. Thus created self-energy pole, interpreted as arising from a hidden fermionic excitation, continuously evolves upon further doping and considerably enhances the superconductivity. Above the critical temperature, the same self-energy pole generates a pseudogap in the normal state. We thus elucidate a unified Mott-physics mechanism, where the self-energy structure inherent to the Mott insulator directly gives birth to both the high-temperature superconductivity and pseudogap.

cond-mat.str-el↗

arXiv2018

Constructing exact representations of quantum many-body systems with deep neural networks

We develop a constructive approach to generate artificial neural networks representing the exact ground states of a large class of many-body lattice Hamiltonians. It is based on the deep Boltzmann machine architecture, in which two layers of hidden neurons mediate quantum correlations among physical degrees of freedom in the visible layer. The approach reproduces the exact imaginary-time Hamiltonian evolution, and is completely deterministic. In turn, compact and exact network representations for the ground states are obtained without stochastic optimization of the network parameters. The number of neurons grows linearly with the system size and total imaginary time, respectively. Physical quantities can be measured by sampling configurations of both physical and neuron degrees of freedom. We provide specific examples for the transverse-field Ising and Heisenberg models by implementing efficient sampling. As a compact, classical representation for many-body quantum systems, our approach is an alternative to the standard path integral, and it is potentially useful also to systematically improve on numerical approaches based on the restricted Boltzmann machine architecture.

cond-mat.dis-nn↗

arXiv2017

Competition among various charge-inhomogeneous states and d-wave superconducting state in Hubbard models on square lattices

We study competitions between charge uniform and inhomogeneous states in two-dimensional Hubbard models by using a variational Monte Carlo method. At realistic parameters for cuprate superconductors, emergent effective attraction of carriers generated from repulsive Coulomb interaction leads to charge/spin stripe ground states, which severely compete with uniform superconducting excited states in the energy scale of 10 K for the cuprates. Stripe period increases with decreasing hole doping $δ$, which agrees with the experiments for La-based cuprates at $δ$ = 1/8. For lower $δ$, we find a phase separation. Implications of the emergent attraction for the cuprates are discussed.

cond-mat.supr-con↗