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Masatoshi Imada

Publications and source records attributed to Masatoshi Imada.

At least 55 records · Page 3Linked to original sources

Superconductivity Emerging from Excitonic Mott insulator - Theory of Alkaline Doped Fullerene

A three-orbital model derived from the two-dimensional projection of the $ab$ $initio$ Hamiltonian for alkaline doped fullerene A$_3$C$_{60}$ with A=Cs,Rb,K is studied by a variational Monte Carlo method. We correctly reproduce the experimental isotropic s-wave superconductivity around the $ab$ $initio$ parameters. With narrowing the bandwidth, the transition to an insulator is also reproduced, where orbital symmetry is found to be spontaneously broken with emergence of an excitonic Mott insulator for two orbitals and an antiferromagnetic insulator nearly degenerate with a spin liquid for the third orbital. The superconductivity is a consequence of exciton melting.

cond-mat.str-el↗

Restricted-Boltzmann-Machine Learning for Solving Strongly Correlated Quantum Systems

We develop a machine learning method to construct accurate ground-state wave functions of strongly interacting and entangled quantum spin as well as fermionic models on lattices. A restricted Boltzmann machine algorithm in the form of an artificial neural network is combined with a conventional variational Monte Carlo method with pair product (geminal) wave functions and quantum number projections. The combination allows an application of the machine learning scheme to interacting fermionic systems. The combined method substantially improves the accuracy beyond that ever achieved by each method separately, in the Heisenberg as well as Hubbard models on square lattices, thus proving its power as a highly accurate quantum many-body solver.

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Competition among Superconducting, Antiferromagnetic, and Charge Orders with Intervention by Phase Separation in the 2D Holstein-Hubbard Model

Using a variational Monte Carlo method, we study competitions of strong electron-electron and electron-phonon interactions in the ground state of Holstein-Hubbard model on a square lattice. At half filling, an extended intermediate metallic or weakly superconducting (SC) phase emerges, sandwiched by antiferromagnetic and charge order (CO) insulating phases. By the carrier doping into the CO insulator, the SC order dramatically increases for strong electron-phonon couplings, but largely hampered by wide phase separation (PS) regions. Superconductivity is optimized at the border to the PS.

cond-mat.supr-con↗

Ab initio effective Hamiltonians for cuprate superconductors

Ab initio low-energy effective Hamiltonians of two typical high-temperature copper-oxide superconductors, whose mother compounds are La$_2$CuO$_4$ and HgBa$_2$CuO$_4$, are derived by utilizing the multi-scale ab initio scheme for correlated electrons (MACE). The effective Hamiltonians obtained in the present study serve as platforms of future studies to accurately solve the low-energy effective Hamiltonians beyond the density functional theory. It allows further study on the superconducting mechanism from the first principles and quantitative basis without adjustable parameters not only for the available cuprates but also for future design of higher Tc in general. More concretely, we derive effective Hamiltonians for three variations, 1)one-band Hamiltonian for the antibonding orbital generated from strongly hybridized Cu $3d_{x^2-y^2}$ and O $2p_σ$ orbitals 2)two-band Hamiltonian constructed from the antibonding orbital and Cu $3d_{3z^2-r^2}$ orbital hybridized mainly with the apex oxygen $p_z$ orbital 3)three-band Hamiltonian consisting mainly of Cu $3d_{x^2-y^2}$ orbitals and two O $2p_σ$ orbitals. Differences between the Hamiltonians for La$_2$CuO$_4$ and HgBa$_2$CuO$_4$, which have relatively low and high critical temperatures, respectively, at optimally doped compounds, are elucidated. The main differences are summarized as i) the oxygen $2p_σ$ orbitals are farther(~3.7eV) below from the Cu $d_{x^2-y^2}$ orbital for the La compound than the Hg compound(~2.4eV) in the three-band Hamiltonian. This causes a substantial difference in the character of the $d_{x^2-y^2}-2p_σ$ antibonding band at the Fermi level and makes the effective onsite Coulomb interaction U larger for the La compound than the Hg compound for the two- and one-band Hamiltonians. ii)The ratio of the second-neighbor to the nearest transfer t'/t is also substantially different (~0.26) for the Hg and ~0.15 for the La compound in the one-band Hamiltonian.

cond-mat.supr-con↗

Variational Monte Carlo method for fermionic models combined with tensor networks and applications to the hole-doped two-dimensional Hubbard model

The conventional tensor-network states employ real-space product states as reference wave functions. Here, we propose a many-variable variational Monte Carlo (mVMC) method combined with tensor networks by taking advantages of both to study fermionic models. The variational wave function is composed of a pair product wave function operated by real space correlation factors and tensor networks. Moreover, we can apply quantum number projections, such as spin, momentum and lattice symmetry projections, to recover the symmetry of the wave function to further improve the accuracy. We benchmark our method for one- and two-dimensional Hubbard models, which show significant improvement over the results obtained individually either by mVMC or by tensor network. We have applied the present method to hole doped Hubbard model on the square lattice, which indicates the stripe charge/spin order coexisting with a weak $d$-wave superconducting order in the ground state for the doping concentration less than 0.3, where the stripe oscillation period gets longer with increasing hole concentration. The charge homogeneous and highly superconducting state also exists as a metastable excited state for the doping concentration less than 0.25.

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Correlation-induced superconductivity dynamically stabilized and enhanced by laser irradiation

Studies on out-of-equilibrium dynamics have paved a way to realize a new state of matter. Especially, superconductor-like properties above room temperatures recently suggested in copper oxides achieved by selectively exciting vibrational phonon modes by laser have inspired studies on an alternative and general strategy to be pursued for high temperature superconductivity. Here, we show that the superconductivity can be enhanced by irradiating laser to correlated electron systems owing to two mechanisms: First, the effective attractive interaction of carriers is enhanced by the dynamical localization mechanism, which drives the system into strong coupling regions. Secondly, the irradiation allows reaching uniform and enhanced superconductivity dynamically stabilized without deteriorating into equilibrium inhomogeneities that suppress superconductivity. The dynamical superconductivity is subject to the Higgs oscillations during and after the irradiation. Our finding shed light on a way to enhance superconductivity that is inaccessible in equilibrium in strongly correlated electron systems.

cond-mat.supr-con↗

Ground state properties of $\mathrm{Na_2IrO_3}$ determined from $\textit{ab initio}$ Hamiltonian and its extensions containing Kitaev and extended Heisenberg interactions

We investigate the ground state properties of $\mathrm{Na_2IrO_3}$ based on numerical calculations of the recently proposed {\it ab initio} Hamiltonian represented by Kitaev and extended Heisenberg interactions. To overcome the limitation posed by small tractable system sizes in the exact diagonalization study employed in a previous study (Yamaji $\textit{et al.}$, Phys. Rev. Lett. $\textbf{113}$, 107201 (2014)), we apply two-dimensional density matrix renomalization group, and infinite-size tensor-network method. By calculating at much larger system sizes, we critically test the validity of the exact diagonalization results. The results consistently indicate that the ground state of $\mathrm{Na_2IrO_3}$ is a magnetically ordered state with zigzag configuration in agreement with experimental observations and the previous diagonalization study. Applications of the two independent methods in addition to the exact diagonalization study further uncover a consistent and rich phase diagram near the zigzag phase beyond the accessibility of the exact diagonalization. For example, in the parameter space away from the $\textit{ab initio}$ value of $\mathrm{Na_2IrO_3}$ controlled by the trigonal distortion, we find three phases: (i) an ordered phase with the magnetic moment aligned mutually in $120$ degrees orientation on every third hexagon, (ii) a magnetically ordered phase with a $16$-site unit-cell, and (iii) an ordered phase with presumably incommensurate periodicity of the moment. It suggests that potentially rich magnetic structures may appear in $A_\mathrm{2}\mathrm{IrO_3}$ compounds for $A$ other than Na. The present results also serve to establish the accuracy of the first-principles approach in reproducing the available experimental results thereby further contribute to find a route to realize the Kitaev spin liquid.

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Self-Optimized Superconductivity Attainable by Interlayer Phase Separation at Cuprate Interfaces

Stabilizing superconductivity at high temperatures and elucidating its mechanism have long been major challenges of materials research in condensed matter physics. Meanwhile, recent progress in nanostructuring offers unprecedented possibilities for designing novel functionalities. Above all, thin films of cuprate and iron-based high-temperature superconductors exhibit remarkably better superconducting characteristics (e.g. higher critical temperatures) than in the bulk, but the underlying mechanism is still not understood. Solving microscopic models suitable for cuprates, here, we demonstrate that at an interface between a Mott insulator and an overdoped non-superconducting metal, the superconducting amplitude stays always pinned at the optimum achieved in the bulk, independently of the carrier concentration in the metal. This is in contrast to the dome-like dependence in bulk superconductors, but consistent with the astonishing independence of the critical temperature from the carrier density x observed at interfaces of La2CuO4 and La2-xSrxCuO4. We furthermore identify a self-organization mechanism as responsible for the pinning at the optimum amplitude: An emergent electronic structure induced by interlayer phase separation eludes bulk phase separation and inhomogeneities that would kill superconductivity in the bulk. Thus, interfaces provide an ideal tool to enhance and stabilize superconductivity. This interfacial example opens up further ways of shaping superconductivity by suppressing competing instabilities, with direct perspectives for designing devices.

cond-mat.str-el↗

Real-space renormalized dynamical mean field theory

We propose real-space renormalized dynamical mean field theory (rr-DMFT) to deal with large clusters in the framework of a cluster extension of the DMFT. In the rr-DMFT, large clusters are decomposed into multiple smaller clusters through a real-space renormalization. In this work, the renormalization effect is taken into account only at the lowest order with respect to the intercluster coupling, which nonetheless reproduces exactly both the noninteracting and atomic limits. Our method allows us large cluster-size calculations which are intractable with the conventional cluster extensions of the DMFT with impurity solvers, such as the continuous-time quantum Monte Carlo and exact diagonalization methods. We benchmark the rr-DMFT for the two-dimensional Hubbard model on a square lattice at and away from half filling, where the spatial correlations play important roles. Our results on the spin structure factor indicate that the growth of the antiferromagnetic spin correlation is taken into account beyond the decomposed cluster size. We also show that the self-energy obtained from the large-cluster solver is reproduced by our method better than the solution obtained directly for the smaller cluster. When applied to the Mott metal-insulator transition, the rr-DMFT is able to reproduce the reduced critical value for the Coulomb interaction comparable to the large cluster result.

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Hidden-Fermion Representation of Self-energy in Pseudogap and Superconducting States of Two-Dimensional Hubbard Model

We study the frequency-dependent structure of electronic self-energy in the pseudogap and superconducting states of the two-dimensional Hubbard model. We present the self-energy calculated with the cellular dynamical mean-field theory systematically in the space of temperature, electron density, and interaction strength. We show that the low-frequency part of the self-energy is well represented by a simple equation, which describes the transitions of an electron to and from a hidden fermionic state. By fitting the numerical data with this simple equation, we determine the parameters characterizing the hidden fermion and discuss its identity. The simple expression of the self-energy offers a way to organize numerical data of this uncomprehended superconducting and pseudogap states, as well as a useful tool to analyze spectroscopic experimental results. The successful description by the simple two-component fermion model supports the idea of "dark" and "bright" fermions emerging from a bare electron as bistable excitations in doped Mott insulators.

cond-mat.str-el↗

Volume-wise destruction of the antiferromagnetic Mott insulating state through quantum tuning

Metal-to-insulator transitions (MITs) are a dramatic manifestation of strong electron correlations in solids1. The insulating phase can often be suppressed by quantum tuning, i.e. varying a nonthermal parameter such as chemical composi- tion or pressure, resulting in a zero-temperature quantum phase transition (QPT) to a metallic state driven by quantum fluctuations, in contrast to conventional phase transitions driven by thermal fluctuations. Theories of exotic phenomena known to occur near the Mott QPT such as quantum criticality and high-temperature superconductivity often assume a second-order QPT, but direct experimental evidence for either first- or second-order behavior at the magnetic QPT associated with the Mott transition has been scarce and further masked by the superconducting phase in unconventional superconductors. Most measurements of QPTs have been performed by volume-integrated probes, such as neutron scattering, magnetization, and transport, in which discontinuous behavior, phase separation, and spatially inhomogeneous responses are averaged and smeared out, leading at times to misidentification as continuous second-order transitions. Here, we demonstrate through muon spin relaxation/rotation (MuSR) experiments on two archetypal Mott insulating systems, composition-tuned RENiO3 (RE=rare earth element) and pressured-tuned V2O3, that the QPT from antiferromagnetic insulator to paramagnetic metal is first-order: the magnetically ordered volume fraction decreases to zero at the QPT, resulting in a broad region of intrinsic phase separation, while the ordered magnetic moment retains its full value across the phase diagram until it is suddenly destroyed at the QPT. These findings call for further investigation into the role of inelastic soft modes and the nature of dynamic spin and charge fluctuations underlying the transition.

cond-mat.str-el↗

Finite-Temperature Variational Monte Carlo Method for Strongly Correlated Electron Systems

A new computational method for finite-temperature properties of strongly correlated electrons is proposed by extending the variational Monte Carlo method originally developed for the ground state. The method is based on the path integral in the imaginary-time formulation, starting from the infinite-temperature state that is well approximated by a small number of certain random initial states. Lower temperatures are progressively reached by the imaginary-time evolution. The algorithm follows the framework of the quantum transfer matrix and finite-temperature Lanczos methods, but we extends them to treat much larger system sizes without the negative sign problem by optimizing the truncated Hilbert space on the basis of the time-dependent variational principle (TDVP). This optimization algorithm is equivalent to the stochastic reconfiguration (SR) method that has been frequently used for the ground state to optimally truncate the Hilbert space. The obtained finite-temperature states allow an interpretation based on the thermal pure quantum (TPQ) state instead of the conventional canonical-ensemble average. Our method is tested for the one- and two-dimensional Hubbard models and its accuracy and efficiency are demonstrated.

cond-mat.str-el↗

Clues and criteria for designing Kitaev spin liquid revealed by thermal and spin excitations of honeycomb iridates Na$_2$IrO$_3$

Contrary to the original expectation, Na$_2$IrO$_3$ is not a Kitaev's quantum spin liquid (QSL) but shows a zig-zag-type antiferromagnetic order in experiments. Here we propose experimental clues and criteria to measure how a material in hand is close to the Kitaev's QSL state. For this purpose, we systematically study thermal and spin excitations of a generalized Kitaev-Heisenberg model studied by Chaloupka $et$ $al$. in Phys. Rev. Lett. 110, 097204 (2013) and an effective ab initio Hamiltonian for Na$_2$IrO$_3$ proposed by Yamaji $et$ $al$. in Phys. Rev. Lett. 113, 107201 (2014), by employing a numerical diagonalization method. We reveal that closeness to the Kitaev's QSL is characterized by the following properties, besides trivial criteria such as reduction of magnetic ordered moments and Neel temperatures: (1) Two peaks in the temperature dependence of specific heat at $T_{\ell}$ and $T_h$ caused by the fractionalization of spin to two types of Majorana fermions. (2) In between the double peak, prominent plateau or shoulder pinned at $(R/2)\ln 2$ in the temperature dependence of entropy, where $R$ is the gas constant. (3) Failure of the linear spin wave approximation at the low-lying excitations of dynamical structure factors. (4) Small ratio $T_{\ell}/T_h$ close to or less than 0.03. According to the proposed criteria, Na$_2$IrO$_3$ is categorized to a compound close to the Kitaev's QSL, and is proven to be a promising candidate for the realization of the QSL if the relevant material parameters can further be tuned by making thin film of Na$_2$IrO$_3$ on various substrates or applying axial pressure perpendicular to the honeycomb networks of iridium ions. Applications of these characterization to (Na$_{1-x}$Li$_x$)$_2$IrO$_3$ and other related materials are also discussed.

cond-mat.str-el↗

Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory

We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees of freedom in a controlled way by a perturbative scheme we construct an effective model for a restricted low-energy target space incorporating the effects of high-energy degrees of freedom in an effective manner. The resulting effective model can afterwards be solved by accurate many-body solvers. We improve this "multi-scale ab initio scheme for correlated electrons" (MACE) primarily in two directions: (1) Double counting of electronic correlations between the DFT and the low-energy solver is avoided by using the constrained GW scheme. (2) The frequency dependence of the interaction emerging from the partial trace summation is taken into account as a renormalization to the low-energy dispersion. The scheme is successfully tested on the example of SrVO3. Our work opens unexplored ways to understanding the electronic structure of strongly correlated systems beyond current DFT methods.

cond-mat.str-el↗

Time-dependent many-variable variational Monte Carlo method for nonequilibrium strongly correlated electron systems

We develop a time-dependent variational Monte Carlo (t-VMC) method for quantum dynamics of strongly correlated electrons. The t-VMC method has been recently applied to bosonic systems and quantum spin systems. Here, we propose a time-dependent trial wave function with many variational parameters, which is suitable for nonequilibrium strongly correlated electron systems. As the trial state, we adopt the generalized pair-product wave function with correlation factors and quantum-number projections. This trial wave function has been proven to accurately describe ground states of strongly correlated electron systems. To show the accuracy and efficiency of our trial wave function in nonequilibrium states as well, we present our benchmark results for relaxation dynamics during and after interaction quench protocols of fermionic Hubbard models. We find that our trial wave function well reproduces the exact results for the time evolution of physical quantities such as energy, momentum distribution, spin structure factor, and superconducting correlations. These results show that the t-VMC with our trial wave function offers an efficient and accurate way to study challenging problems of nonequilibrium dynamics in strongly correlated electron systems.

cond-mat.str-el↗

Variational Monte Carlo Method in the Presence of Spin-Orbit Interaction and Its Application to the Kitaev and Kitaev-Heisenberg Model

We propose an accurate variational Monte Carlo method applicable in the presence of the strong spin-orbit interaction. Our variational wave functions consist of generalized Pfaffian-Slater wave functions that involve mixtures of singlet and triplet Cooper pairs, Jastrow-Gutzwiller-type pro- jections, and quantum number projections. The generalized wave functions allow any symmetry breaking states, ranging from magnetic and/or charge ordered states to superconducting states and their fluctuations, on equal footing without any ad hoc ansatz for variational wave functions. We de- tail our optimization scheme for the generalized Pfaffian-Slater wave functions with complex-number variational parameters. Generalized quantum number projections are also introduced, which im- poses the conservation of not only spin and momentum quantum numbers but also Wilson loops. As a demonstration of the capability of the present variational Monte Carlo method, the accuracy and efficiency of the present method is tested for the Kitaev and Kitaev-Heisenberg models. The Kitaev model serves as a critical benchmark of the present method: The exact ground state of the model is a typical gapless quantum spin liquid far beyond the applicability range of simple mean-field wave functions. The newly introduced quantum number projections precisely reproduce the ground state degeneracy of the Kitaev spin liquids, in addition to their ground state energy. Our framework offers accurate solutions for the systems where strong electron correlation and spin-orbit interaction coexist.

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Stabilization of Topological Insulator Emerging from Electron Correlations on Honeycomb Lattice and Its Possible Relevance in Twisted Bilayer Graphene

Realization and design of topological insulators emerging from electron correlations, called topological Mott insulators (TMIs), is pursued by using mean-field approximations as well as multi-variable variational Monte Carlo (MVMC) methods for Dirac electrons on honeycomb lattices. The topological insulator phases predicted in the previous studies by the mean-field approximation for an extended Hubbard model on the honeycomb lattice turn out to disappear, when we consider the possibility of a long-period charge-density-wave (CDW) order taking over the TMI phase. Nevertheless, we further show that the TMI phase is still stabilized when we are able to tune the Fermi velocity of the Dirac point of the electron band. Beyond the limitation of the mean-field calculation, we apply the newly developed MVMC to make accurate predictions after including the many-body and quantum fluctuations. By taking the extrapolation to the thermodynamic and weak external field limit, we present realistic criteria for the emergence of the topological insulator caused by the electron correlations. By suppressing the Fermi velocity to a tenth of that of the original honeycomb lattice, the topological insulator emerges in an extended region as a spontaneous symmetry breaking surviving competitions with other orders. We discuss experimental ways to realize it in a bilayer graphenesystem.

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Tensor network algorithm by coarse-graining tensor renormalization on finite periodic lattices

We develop coarse-graining tensor renormalization group algorithms to compute physical properties of two-dimensional lattice models on finite periodic lattices. Two different coarse-graining strategies, one based on the tensor renormalization group and the other based on the higher-order tensor renormalization group, are introduced. In order to optimize the tensor-network model globally, a sweeping scheme is proposed to account for the renormalization effect from the environment tensors under the framework of second renormalization group. We demonstrate the algorithms by the classical Ising model on the square lattice and the Kitaev model on the honeycomb lattice, and show that the finite-size algorithms achieve substantially more accurate results than the corresponding infinite-size ones.

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