arXiv subjects

Masatoshi Imada

Publications and source records attributed to Masatoshi Imada.

At least 127 records · Page 7Linked to original sources

arXiv2008

Ab initio Derivation of Low-energy Model for Iron-Based Superconductors LaFeAsO and LaFePO

Effective Hamiltonians for LaFeAsO and LaFePO are derived from the downfolding scheme based on first-principles calculations and provide insights for newly discovered superconductivity in the family of LnFeAsO$_{1-x}$F$_x$, Ln = La, Ce, Pr, Nd, Sm, and Gd. Extended Hubbard Hamiltonians for five maximally localized Wannier orbitals per Fe are constructed dominantly from five-fold degenerate iron-3$d$ bands. They contain parameters for effective Coulomb and exchange interactions screened by the polarization of other electrons away from the Fermi level. The onsite Coulomb interaction estimated as 2.2-3.3 eV is compared with the transfer integrals between the nearest-neighbor Fe-3$d$ Wannier orbitals, 0.2-0.3 eV, indicating moderately strong electron correlation. The Hund's rule coupling is found to be 0.3-0.6 eV. The derived model offers a firm basis for further studies on physics of this family of materials. The effective models for As and P compounds turn out to have very similar screened interactions with slightly narrower bandwidth for the As compound.

cond-mat.supr-con↗

arXiv2008

Variational Monte Carlo Study of Electron Differentiation around Mott Transition

We study ground-state properties of the two-dimensional Hubbard model at half filling by improving variational Monte Carlo method and by implementing quantum-number projection and multi-variable optimization. The improved variational wave function enables a highly accurate description of the Mott transition and strong fluctuations in metals. We clarify how anomalous metals appear near the first-order Mott transition. The double occupancy stays nearly constant as a function of the on-site Coulomb interaction in the metallic phase near the Mott transition in agreement with the previous unbiased results. This unconventional metal at half filling is stabilized by a formation of ``electron-like pockets'' coexisting with an arc structure, which leads to a prominent differentiation of electrons in momentum space. An abrupt collapse of the ``pocket'' and ``arc'' drives the first-order Mott transition.

cond-mat.str-el↗

arXiv2008

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.

cond-mat.str-el↗

arXiv2007

What is Minimal Model of 3He Adsorbed on Graphite? -Importance of Density Fluctuations in 4/7 Registered Solid -

We show theoretically that the second layer of 3He adsorbed on graphite and solidified at 4/7 of the first-layer density is close to the fluid-solid boundary with substantial density fluctuations on the third layer. The solid shows a translational symmetry breaking as in charge-ordered insulators of electronic systems. We construct a minimal model beyond the multiple-exchange Heisenberg model. An unexpectedly large magnetic field required for the measured saturation of magnetization is well explained by the density fluctuations. The emergence of quantum spin liquid is understood from the same mechanism as in the Hubbard model and in κ-(ET)_2Cu_2(CN)_3 near the Mott transitions.

cond-mat.str-el↗

arXiv2007

Optical Absorption Study by Ab initio Downfolding Approach: Application to GaAs

We examine whether essence and quantitative aspects of electronic excitation spectra are correctly captured by an effective low-energy model constructed from an {\em ab initio} downfolding scheme. A global electronic structure is first calculated by {\em ab initio} density-functional calculations with the generalized gradient approximation. With the help of constrained density functional theory, the low-energy effective Hamiltonian for bands near the Fermi level is constructed by the downfolding procedure in the basis of maximally localized Wannier functions. The excited states of this low-energy effective Hamiltonian ascribed to an extended Hubbard model are calculated by using a low-energy solver. As the solver, we employ the Hartree-Fock approximation supplemented by the single-excitation configuration-interaction method considering electron-hole interactions. The present three-stage method is applied to GaAs, where eight bands are retained in the effective model after the downfolding. The resulting spectra well reproduce the experimental results, indicating that our downfolding scheme offers a satisfactory framework of the electronic structure calculation, particularly for the excitations and dynamics as well as for the ground state.

cond-mat.str-el↗

arXiv2007

Does Simple Two-Dimensional Hubbard Model Account for High-Tc Superconductivity in Copper Oxides?

We reexamine whether the essence of high-Tc superconductivity is contained in doped Hubbard models on the square lattice by using recently developed pre-projected Gaussian-basis Monte Carlo method. The superconducting correlations of the dx2-y2 wave symmetry in the ground state at distance r decays essentially as inverse cubic of r. The upper bound of the correlation at long distances estimated by this unbiased method is 0.001, indicating that recent extensions of dynamical mean-field theories and variational methods yielded at least an order of magnitude overestimates of it. The correlations are too weak for the realistic account of the cuprate high-Tc superconductivity.

cond-mat.str-el↗

arXiv2007

Pseudogap and Mott Transition Studied by Cellular Dynamical Mean Field Theory

We study metal-insulator transitions between Mott insulators and metals. The transition mechanism completely different from the original dynamical mean field theory (DMFT) emerges from a cluster extension of it. A consistent picture suggests that the quasiparticle weight $Z$ remains nonzero through metals and suddenly jumps to zero at the transition, while the gap opens continuously in the insulators. This is in contrast with the original DMFT, where $Z$ continuously vanishes but the gap opens discontinuously. The present results arising from electron differentiation in momentum space agree with recent puzzling bulk-sensitive experiments on CaVO$_3$ and SrVO$_3$.

cond-mat.str-el↗

arXiv2007

Gaussian-Basis Monte Carlo Method for Numerical Study on Ground States of Itinerant and Strongly Correlated Electron Systems

We examine Gaussian-basis Monte Carlo method (GBMC) introduced by Corney and Drummond. This method is based on an expansion of the density-matrix operator rho by means of the coherent Gaussian-type operator basis Lambda and does not suffer from the minus sign problem. The original method, however, often fails in reproducing the true ground state and causes systematic errors of calculated physical quantities because the samples are often trapped in some metastable or symmetry broken states. To overcome this difficulty, we combine the quantum-number projection scheme proposed by Assaad, Werner, Corboz, Gull and Troyer in conjunction with the importance sampling of the original GBMC method. This improvement allows us to carry out the importance sampling in the quantum-number-projected phase-space. Some comparisons with the previous quantum-number projection scheme indicate that, in our method, the convergence with the ground state is accelerated, which makes it possible to extend the applicability and widen the range of tractable parameters in the GBMC method. The present scheme offers an efficient practical way of computation for strongly correlated electron systems beyond the range of system sizes, interaction strengths and lattice structures tractable by other computational methods such as the quantum Monte Carlo method.

cond-mat.str-el↗

arXiv2007

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.

cond-mat.other↗

arXiv2007

Drude Weight of the Two-Dimensional Hubbard Model -- Reexamination of Finite-Size Effect in Exact Diagonalization Study --

The Drude weight of the Hubbard model on the two-dimensional square lattice is studied by the exact diagonalizations applied to clusters up to 20 sites. We carefully examine finite-size effects by consideration of the appropriate shapes of clusters and the appropriate boundary condition beyond the imitation of employing only the simple periodic boundary condition. We successfully capture the behavior of the Drude weight that is proportional to the squared hole doping concentration. Our present result gives a consistent understanding of the transition between the Mott insulator and doped metals. We also find, in the frequency dependence of the optical conductivity, that the mid-gap incoherent part emerges more quickly than the coherent part and rather insensitive to the doping concentration in accordance with the scaling of the Drude weight.

cond-mat.str-el↗

arXiv2006

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.

cond-mat.str-el↗

arXiv2006

Antiferromagnetic Ising Model on Inverse Perovskite Lattice

We study thermodynamic properties of an antiferromagnetic Ising model on the inverse perovskite lattice by using Monte Carlo simulations. The lattice structure is composed of corner-sharing octahedra and contains three-dimensional geometrical frustration in terms of magnetic interactions. The system with the nearest-neighbor interactions alone does not exhibit any phase transition, leading to a degenerate ground state with large residual entropy. The degeneracy is lifted by an external magnetic field or by an anisotropy in the interactions. Depending on the anisotropy, they stabilize either a 3D ferrimagnetic state or a partially-disordered antiferromagnetic (PDAF) state with a dimensionality reduction to 2D. By the degeneracy-lifting perturbations, all the transition temperatures of these different ordered states continuously grow from zero, leaving an unusual zero-temperature critical point at the unperturbed point. Such a zero-temperature multicriticality is not observed in other frustrated structures such as face-centered cubic and pyrochlore. The transition to the PDAF state is represented by either the first- or second-order boundaries separated by tricritical lines, whereas the PDAF phase shows 1/3 magnetization plateaus.

cond-mat.stat-mech↗

arXiv2006

First-Principles Computation of YVO3; Combining Path-Integral Renormalization Group with Density-Functional Approach

We investigate the electronic structure of the transition-metal oxide YVO3 by a hybrid first-principles scheme. The density-functional theory with the local-density-approximation by using the local muffin-tin orbital basis is applied to derive the whole band structure. The electron degrees of freedom far from the Fermi level are eliminated by a downfolding procedure leaving only the V 3d t2g Wannier band as the low-energy degrees of freedom, for which a low-energy effective model is constructed. This low-energy effective Hamiltonian is solved exactly by the path-integral renormalization group method. It is shown that the ground state has the G-type spin and the C-type orbital ordering in agreement with experimental indications. The indirect charge gap is estimated to be around 0.7 eV, which prominently improves the previous estimates by other conventional methods.

cond-mat.str-el↗

arXiv2006

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.

cond-mat.str-el↗

arXiv2006

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.

cond-mat.str-el↗

arXiv2006

Superconductivity emerging near quantum critical point of valence transition

The nature of the quantum valence transition is studied in the one-dimensional periodic Anderson model with Coulomb repulsion between f and conduction electrons by the density-matrix renormalization group method. It is found that the first-order valence transition emerges with the quantum critical point and the crossover from the Kondo to the mixed-valence states is strongly stabilized by quantum fluctuation and electron correlation. It is found that the superconducting correlation is developed in the Kondo regime near the sharp valence increase. The origin of the superconductivity is ascribed to the development of the coherent motion of electrons with enhanced valence fluctuation, which results in the enhancement of the charge velocity, but not of the charge compressibility. Statements on the valence transition in connection with Ce metal and Ce compounds are given.

cond-mat.str-el↗

arXiv2006

Gapless quantum spin liquid, stripe and antiferromagnetic phases in frustrated Hubbard models in two dimensions

Unique features of non-magnetic insulator phase are shown, and phase diagram for t-t' Hubbard model on square lattice is presented. Using the path-integral renormalization group method, we find antiferromagnetic phase for small next-nearest neighbor transfer t' and stripe (or collinear) phase for large t' in the Mott insulating region of strong on site interaction U. For intermediate t'/t~ 0.7 at large U/t>7, we find longer-period antiferromagnetic insulator phase with 2*4 structure. In the Mott insulating region, we also find quantum spin liquid (in other words, non-magnetic insulator) phase near the Mott transition to paramagnetic metals. Correlated electrons often crystallize to the Mott insulator usually with some magnetic orders, whereas the "quantum spin liquid" has been a long-sought issue. We report numerical evidences that a nonmagnetic insulating (NMI) phase gets stabilized near the Mott transition with remarkable properties: The 2D Mott insulators on geometrically frustrated lattices contain a phase with gapless spin excitations and degeneracy of the ground state in the whole Brillouin zone of the total momentum. It has an interpretation for an unexplored type of a quantum liquid. The present concept is useful in analyzing a variety of experimental results in frustrated magnets including organic BEDT-TTF compounds and 3He atoms adsorbed on graphite.

cond-mat.str-el↗

arXiv2006

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.

cond-mat.str-el↗