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Takahiro Misawa

Publications and source records attributed to Takahiro Misawa.

71 records · Page 4Linked to original sources

Origin of high-Tc superconductivity in doped Hubbard models and their extensions: Roles of uniform charge fluctuations

Doped Hubbard model is a simple model for the high-Tc cuprate superconductors, while its ground state remains a challenge. Here, by performing state-of-the-art variational Monte Carlo calculations for the strong-coupling Hubbard model, we find evidences that the d-wave superconducting phase emerges always near the phase separation region and the superconducting order has one-to-one correspondence with the enhancement of charge compressibility. The order as well as the phase separation are vulnerable to realistic intersite Coulomb interaction while the superexchange interaction enhances both. An appropriate combination of these two widens the stable superconducting phase.

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Superconductivity and its mechanism in an ab initio model for electron-doped LaFeAsO

Two families of high temperature superconductors whose critical temperatures are higher than 50K are known. One is the copper oxides and the other is the iron-based superconductors. Comparisons of mechanisms between these two in terms of common ground as well as distinctions will greatly help in searching for higher Tc superconductors. However, studies on mechanisms for the iron family based on first principles calculations are few. Here we first show that the superconductivity emerges in the state-of-the-art numerical calculations for an ab initio multi-orbital model of an electron-doped iron-based superconductor LaFeAsO, in accordance with experimental observations. Then the mechanism of the superconductivity is identified as enhanced uniform density fluctuations by one-to-one correspondence with the instability toward inhomogeneity driven by first-order antiferromagnetic and nematic transitions. Despite many differences, certain common features with the copper oxides are also figured out in terms of the underlying orbital selective Mottness found in the iron family.

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3D Dirac Electrons on a Cubic Lattice with Noncoplanar Multiple-Q Order

Noncollinear and noncoplanar spin textures in solids manifest themselves not only in their peculiar magnetism but also in unusual electronic and transport properties. We here report our theoretical studies of a noncoplanar order on a simple cubic lattice and its influence on the electronic structure. We show that a four-sublattice triple-Q order induces three-dimensional massless Dirac electrons at commensurate electron fillings. The Dirac state is doubly degenerate, while it splits into a pair of Weyl nodes by lifting the degeneracy by an external magnetic field; the system is turned into a Weyl semimetal in applied field. In addition, we point out the triple-Q Hamiltonian in the strong coupling limit is equivalent to the 3D π-flux model relevant to an AIII topological insulator. We examine the stability of such a triple-Q order in two fundamental models for correlated electron systems: a Kondo lattice model with classical localized spins and a periodic Anderson model. For the Kondo lattice model, performing a variational calculation and Monte Carlo simulation, we show that the triple-Q order is widely stabilized around 1/4 filling. For the periodic Anderson model, we also show the stability of the same triple-Q state by using the mean-field approximation. For both models, the triple-Q order is widely stabilized via the couplings between conduction electrons and localized electrons even without any explicit competing magnetic interactions and geometrical frustration. We also show that the Dirac electrons induce peculiar surface states: Fermi "arcs" connecting the projected Dirac points, similarly to Weyl semimetals.

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Charge Order with a Noncoplanar Triple-Q Magnetic Order on a Cubic Lattice

Ground state of the periodic Anderson model on a cubic lattice is investigated by mean-field calculations, with focusing on the possibility of charge ordering. We show that three different charge-ordered phases appear at 3/2 filling, which are accompanied by ferromagnetic, noncoplanar triple-Q, and ferrimagnetic order, respectively. The triple-Q magnetic order is likely stabilized by emergent geometrical frustration in the charge-ordered phase with the ordering wave vector (pi,pi,pi). We show that the nearest-neighbor hopping between localized electrons stabilizes the triple-Q phase relative to the other two phases. We also discuss the electronic structure in the triple-Q charge-ordered phase.

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Charge Order in a Two-Dimensional Kondo Lattice Model

The possibility of charge order is theoretically examined for the Kondo lattice model in two dimensions, which does not include bare repulsive interactions. Using two complementary numerical methods, we find that charge order appears at quarter filling in an intermediate Kondo coupling region. The charge ordered ground state is an insulator exhibiting an antiferromagnetic order at charge-poor sites, while the paramagnetic charge-ordered state at finite temperatures is metallic with pseudogap behavior. We confirm that the stability of charge order is closely related with the local Kondo-singlet formation at charge-rich sites. Our results settle the controversy on charge order in the Kondo lattice model in realistic spatial dimensions.

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Mott Transition and Phase Diagram of $κ$-(BEDT-TTF)2Cu(NCS)2 Studied by Two-Dimensional Model Derived from Ab initio Method

We present an ab initio analysis for the ground-state properties of a correlated organic compound $κ$-(BEDT-TTF)2Cu(NCS)2. First, we derive an effective two-dimensional low-energy model from first principles, having short-ranged transfers and short-ranged Coulomb and exchange interactions. Then, we perform many-variable variational Monte Carlo calculations for this model and draw a ground-state phase diagram as functions of scaling parameters for the onsite and off-site interactions. The phase diagram consists of three phases; a paramagnetic metallic phase, an antiferromagnetic (Mott) insulating phase, and a charge-ordered insulating phase. In the phase diagram, the parameters for the real compound are close to the first-order Mott transition, being consistent with experiments. We show that the off-site Coulomb and exchange interactions affect the phase boundary; (i) they appreciably stabilize the metallic state against the Mott insulating phase and (ii) enhance charge fluctuations in a wide parameter region in the metallic phase. We observe arc-like structure in Fermi surface around the region where the charge fluctuations are enhanced. Possible relevance of the charge fluctuations to the experimentally observed dielectric anomaly in the $κ$-BEDT-TTF family compounds is also pointed out.

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Ab initio Evidence for Strong Correlation Associated with Mott Proximity in Iron-based Superconductors

We predict that iron-based superconductors discovered near d6 configuration (5 Fe 3d orbitals filled by 6 electrons) is located on the foot of an unexpectedly large dome of correlated electron matter centered at the Mott insulator at d5 (namely, half filling). This is based on the many-variable variational Monte-Carlo results for ab initio low-energy models derived by the downfolding. The d5 Mott proximity extends to subsequent emergence of incoherent metals, orbital differentiations due to the Mott physics and Hund's-rule coupling, followed by antiferromagnetic quantum criticality, in quantitative accordance with available experiments.

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Unconventional quantum criticality emerging as a new common language of transition-metal compounds, heavy-fermion systems, and organic conductors

We analyze and overview several different unconventional quantum criticalities. One origin of the unconventionality is the proximity to first-order transitions. The border between the first-order and continuous transitions is described by a quantum tricritical point (QTCP) for symmetry-breaking transitions. One of the characteristic features is the concomitant divergence of order-parameter and uniform fluctuations in contrast to the conventional quantum critical point (QCP). Several puzzling non-Fermi-liquid properties are referred to be accounted for as in the cases of YbRh2Si2, CeRu2Si2 and beta-YbAlB4. Another more dramatic unconventionality appears in this case for topological transitions such as metal-insulator and Lifshitz transitions. This border, the marginal quantum critical point (MQCP), belongs to an unprecedented universality class with diverging uniform fluctuations at zero temperature. The MQCP has a unique feature by a combined character of symmetry-breaking and topological transitions. The theoretical results are supported by experimental indications for V2-xCrxO3 and an organic conductor kappa-(ET)2Cu[N(CN)2]Cl. Identifying topological transitions also reveals how non-Fermi liquid appears as a phase in metals. The theory also accounts for the criticality of a metamagnetic transition in ZrZn2, by interpreting it as an interplay of Lifshitz transition and correlation effects. We discuss common underlying physics in these examples.

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Magnetic Properties of Ab initio Model for Iron-Based Superconductors LaFeAsO

By using variational Monte Carlo method, we examine an effective low-energy model for LaFeAsO derived from an ab initio downfolding scheme. We show that quantum and many-body fluctuations near a quantum critical point largely reduce the antiferromagnetic (AF) ordered moment and the model not only quantitatively reproduces the small ordered moment in LaFeAsO, but also explains the diverse dependence on LaFePO, BaFe2As2 and FeTe. We also find that LaFeAsO is under large orbital fluctuations, sandwiched by the AF Mott insulator and weakly correlated metals. The orbital fluctuations and Dirac-cone dispersion hold keys for the diverse magnetic properties.

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Nonequilibrium relaxation study of the anisotropic antiferromagnetic Heisenberg model on the triangular lattice

Effect of exchange anisotropy on the relaxation time of spin and vector chirality is studied for the antiferromagnetic classical Heisenberg model on the triangular lattice by using the nonequilibrium relaxation Monte Carlo method. We identify the Berezinskii-Kosterlitz-Thouless (BKT) transition and the chiral transition in a wide range of the anisotropy, even for very small anisotropy of $\sim$ 0.01%. As the anisotropy decreases, both the critical temperatures steeply decrease, while the BKT critical region becomes divergently wide. We elucidate a sharp "V shape" of the phase diagram around the isotropic Heisenberg point, which suggests that the isotropic case is exceptionally singular and the associated Z vortex transition will be isolated from the BKT and chiral transitions. We discuss the relevance of our results to peculiar behavior of the spin relaxation time observed experimentally in triangular antiferromagnets.

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Spin Fluctuation Theory for Quantum Tricritical Point Arising in Proximity to First-Order Phase Transitions: Applications to Heavy-Fermion Systems, YbRh2Si2, CeRu2Si2, and beta-YbAlB4

We propose a phenomenological spin fluctuation theory for antiferromagnetic quantum tricritical point (QTCP), where the first-order phase transition changes into the continuous one at zero temperature. Under magnetic fields, ferromagnetic quantum critical fluctuations develop around the antiferromagnetic QTCP in addition to antiferromagnetic ones, which is in sharp contrast with the conventional antiferromagnetic quantum critical point. For itinerant electron systems,} we show that the temperature dependence of critical magnetic fluctuations around the QTCP are given as chiQ \propto T^{-3/2} (chi0\propto T^{-3/4}) at the antiferromagnetic ordering (ferromagnetic) wave number q=Q (q=0). The convex temperature dependence of chi0^{-1} is the characteristic feature of the QTCP, which is never seen in the conventional spin fluctuation theory. We propose that the general theory of quantum tricriticality that has nothing to do with the specific Kondo physics itself, solves puzzles of quantum criticalities widely observed in heavy-fermion systems such as YbRh2Si2, CeRu2Si2, and beta-YbAlB4. For YbRh2Si2, our theory successfully reproduces quantitative behaviors of the experimental ferromagnetic susceptibility and the magnetization curve by choosing the phenomenological parameters properly. The quantum tricriticality is also consistent with singularities of other physical properties such as specific heat, nuclear magnetic relaxation time 1/T_1T, and Hall coefficient. For CeRu2Si2 and beta-YbAlB4, we point out that the quantum tricriticality is a possible origin of the anomalous diverging enhancement of the uniform susceptibility observed in these materials.

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YbRh2Si2: Quantum tricritical behavior in itinerant electron systems

We propose that proximity of the first-order transition manifested by the quantum tricritical point (QTCP) explains non-Fermi-liquid properties of YbRh2Si2. Here, at the QTCP, a continuous phase transition changes into first order at zero temperature. The non-Fermi-liquid behaviors of YbRh2Si2 are puzzling in two aspects; diverging ferromagnetic susceptibility at the antiferromagnetic transition and unconventional power-law dependence in thermodynamic quantities. These puzzles are solved by an unconventional criticality derived from our spin fluctuation theory for the QTCP.

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Quantum Metamagnetic Transitions Induced by Changes in Fermi-Surface Topology -Applications to a Weak Itinerant-Electron Ferromagnet;ZrZn_2

We clarify that metamagnetic transitions in three dimensions show unusual properties as quantum phase transitions if they are accompanied by changes in Fermi-surface topology. An unconventional universality deeply affected by the topological nature of Lifshitz-type transitions emerges around the marginal quantum critical point (MQCP). Here the MQCP is defined by the meeting point of the finite temperature critical line and a quantum critical line running on the zero temperature plane. The MQCP offers a marked contrast with the Ising universality and the gas-liquid-type criticality satisfied for conventional metamagnetic transitions. At the MQCP, the inverse magnetic susceptibility chi^-1 has diverging slope as a function of the magnetization m (namely, | d chi^-1/d m | -> infty) in one side of the transition, which should not occur in any conventional quantum critical phenomena. The exponent of the divergence can be estimated even at finite temperatures. We propose that such an unconventional universality indeed accounts for the metamagnetic transition in ZrZn_2.

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Quantum criticality around metal-insulator transitions of strongly correlated electrons

Quantum criticality of metal-insulator transitions in correlated electron systems is shownto belong to an unconventional universality class with violation of Ginzburg-Landau-Wilson(GLW) scheme formulated for symmetry breaking transitions. This unconventionality arises from an emergent character of the quantum critical point, which appears at the marginal point between the Ising-type symmetry breaking at nonzero temperatures and the topological transition of the Fermi surface at zero temperature. We show that Hartree-Fock approximations of an extended Hubbard model on square latticesare capable of such metal-insulator transitions with unusual criticality under a preexisting symmetry breaking. The obtained universality is consistent with the scaling theory formulated for Mott transition and with a number of numerical results beyond the mean-field level, implying that the preexisting symmetry breaking is not necessarily required for the emergence of this unconventional universality. Examinations of fluctuation effects indicate that the obtained critical exponents remain essentially exact beyond the mean-field level. Detailed analyses on the criticality, containing diverging carrier density fluctuations around the marginal quantum critical point, are presented from microscopic calculations and reveal the nature as quantum critical "opalescence". Analyses on crossovers between GLW type at nonzero temperature and topological type at zero temperature show that the critical exponents observed in (V,Cr)2O3 and kappa-ET-type organic conductor provide us with evidences for the existence of the present marginal quantum criticality.

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Quantum and Topological Criticalities of Lifshitz Transition in Two-Dimensional Correlated Electron Systems

We study electron correlation effects on quantum criticalities of Lifshitz transitions at zero temperature, using the mean-field theory based on a preexisting symmetry-broken order, in two-dimensional systems. In the presence of interactions, Lifshitz transitions may become discontinuous in contrast to the continuous transition in the original proposal by Lifshitz for noninteracting systems. We focus on the quantum criticality at the endpoint of discontinuous Lifshitz transitions, which we call the marginal quantum critical point. It shows remarkable criticalities arising from its nature as a topological transition. At the point, for the canonical ensemble, the susceptibility of the order parameter chi is found to diverge as ln 1/|delta Delta| when the ``neck'' of the Fermi surface collapses at the van Hove singularity. More remarkably, it diverges as 1/|delta Delta| when the electron/hole pocket of the Fermi surface vanishes. Here delta Delta is the amplitude of the mean field measured from the Lifshitz critical point. On the other hand, for the grand canonical ensemble, the discontinuous transitions appear as the electronic phase separation and the endpoint of the phase separation is the marginal quantum critical point. Especially, when a pocket of the Fermi surface vanishes, the uniform charge compressibility kappa diverges as 1/|delta n|, instead of chi, where delta n is the electron density measured from the critical point. Accordingly, Lifshitz transition induces large fluctuations represented by diverging chi and/or kappa. Such fluctuations must be involved in physics of competing orders and influence diversity of strong correlation effects.

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Quantum critical "opalescence" around metal-insulator transitions

Divergent carrier-density fluctuations equivalent to the critical opalescence of gas-liquid transitions emerge around a metal-insulator critical point at a finite temperature. In contrast to the gas-liquid transitions, however, the critical temperature can be lowered to zero, which offers a challenging quantum phase transition. We present a microscopic description of such quantum critical phenomena in two dimensions. The conventional scheme of phase transitions by Ginzburg, Landau and Wilson is violated and an unconventional universality appears. It offers a clear insight into the criticalities of metal-insulator transitions associated with Mott or charge-order transitions. Fermi degeneracy involving the diverging density fluctuations generates emergent phenomena near the endpoint of the first-order transition and must shed new light on remarkable phenomena found in correlated metals like unconventional cuprate superconductors. It indeed accounts for otherwise puzzling criticality of the Mott transition recently discovered in an organic conductor. We propose to measure enhanced dielectric fluctuations at small wavenumbers by accurate probes.

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Tricritical Behavior in Charge-Order System

Tricritical point in charge-order systems and its criticality are studied for a microscopic model by using the mean-field approximation and exchange Monte Carlo method in the classical limit as well as by using the Hartree-Fock approximation for the quantum model. We study the extended Hubbard model and show that the tricritical point emerges as an endpoint of the first-order transition line between the disordered phase and the charge-ordered phase at finite temperatures. Strong divergences of several fluctuations at zero wavenumber are found and analyzed around the tricritical point. Especially, the charge susceptibility chi_c and the susceptibility of the next-nearest-neighbor correlation chi_R are shown to diverge and their critical exponents are derived to be the same as the criticality of the susceptibility of the double occupancy chi_D0. The singularity of conductivity at the tricritical point is clarified. We show that the singularity of the conductivity sigma is governed by that of the carrier density and is given as |sigma-sigma_c|=|g-g_c|^{p_t}Alog{|g-g_{c}|}+B), where g is the effective interaction of the Hubbard model, sigma_c g_c represents the critical conductivity(interaction) and A and B are constants, respectively. Here, in the canonical ensemble, we obtain p_t=2beta_t=1/2 at the tricritical point. We also show that p_t changes into p_{t}'=2beta=1 at the tricritical point in the grand-canonical ensemble when the tricritical point in the canonical ensemble is involved within the phase separation region. The results are compared with available experimental results of organic conductor (DI-DCNQI)2Ag.

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