arXiv subjects

Hisatoshi Yokoyama

Publications and source records attributed to Hisatoshi Yokoyama.

At least 19 recordsLinked to original sources

arXiv2022

Excited States beyond Mott Gap in Half-Filled-Band Hubbard Model

In connection with recent experiments on excitation in which Mott insulators change to conductors, we study the properties of excited states beyond the Mott gap as quasi-stationary states for a two-dimensional Hubbard (t-t'-U) model at half filling. A variational Monte Carlo method is used with trial wave functions for paramagnetic or normal (PM), superconducting with dx2-y2-wave (d-SC), isotropic s-wave, and extended s-wave symmetries, and antiferromagnetic (AF) states. The excited states are generated by imposing a minimum number of doubly occupied sites (doublons) D_L on the lowest-energy states. For U>W (W: band width), d_L=D_L/Ns (Ns: number of sites) corresponds to the excitation intensity. It is found that the AF state is the most stable among the states we treated for d_L<0.14 and insulating. The PM and d-SC states become conductive over a threshold d_Lc, and the conduction is caused by unbound doublons and holons (empty sites). The PM state arises for d_L>0.14, but the d-SC state is always hidden by the AF state. The s-wave-type superconducting states are not stabilized for any parameter set.

cond-mat.str-el↗

arXiv2016

Staggered Flux State in Two-Dimensional Hubbard Models

The stability and other properties of a staggered flux (SF) state or a correlated d-density wave state are studied for the Hubbard (t-t'-U) model on extended square lattices, as a low-lying state that competes with the d(x2-y2)-wave superconductivity (d-SC) and possibly causes the pseudogap phenomena in underdoped high-Tc cuprates and organic kappa-BEDT-TTF salts. In calculations, a variational Monte Carlo method is used. In the trial wave function, a configuration-dependent phase factor, which is vital to treat a current-carrying state for a large U/t, is introduced in addition to ordinary correlation factors. Varying U/t, t'/t, and the doping rate (delta) systematically, we show that the SF state becomes more stable than the normal state (projected Fermi sea) for a strongly correlated (U/t\gtrsim 5) and underdoped (delta\lesssim 0.16) area. The decrease in energy is sizable, particularly in the area where Mott physics prevails and the circular current (order parameter) is strongly suppressed. These features are consistent with those for the t-J model. The effect of the frustration t'/t plays a crucial role in preserving charge homogeneity and appropriately describing the behavior of hole- and electron-doped cuprates and kappa-BEDT-TTF salts. We argue that the SF state does not coexist with d-SC and is not a `normal state' from which d-SC arises. We also show that a spin current (flux or nematic) state is never stabilized in the same regime.

cond-mat.str-el↗

arXiv2016

Band-Renormalization Effects and Predominant Antiferromagnetic Order in Two-Dimensional Hubbard Model

Band renormalization effects (BRE) are comprehensively studied for a mixed state of dx2-y2-wave superconducting (d-SC) and antiferromagnetic (AF) orders, in addition to simple d-SC, AF, and normal (paramagnetic) states, by applying a variational Monte Carlo method to a two-dimensional Hubbard (t-t'-U) model. In a weakly correlated regime (U=t<~6), BRE are negligible on all the states studied. As previously shown, the effective band of d-SC is greatly renormalized but the modifications of physical quantities, including energy improvement, are negligible. In contrast, BRE on the AF state considerably affects various features of the system. Because the energy is markedly improved for t'/t<0, the AF state occupies almost the whole underdoped regime in phase diagrams. A doped metallic AF state undergoes a kind of Lifshitz transition at t'= t'L~-0.05t as t'/t varies, irrespective of the values of U/t and delta (doping rate). Pocket Fermi surfaces arise around (pi,0)[(pi/2,pi/2)] for t'>t'L [t' t'L, because the existence of Fermi surfaces near (pi,0) is a requisite for the electron scattering of q=(pi,pi). Actually, the coexistent state appears mainly for t'L/t<t'/t<~0.2 in the mixed state. Nevertheless, the AF and coexisting states become unstable toward phase separation for -0.05<~t'/t<~0.2 but become stable at other values of t'/t owing to the energy reduction by the diagonal hopping of doped holes. We show that this instability does not directly correlate with the strength of d-SC.

cond-mat.str-el↗

arXiv2015

Loop Current and Antiferromagnetic States in Fermionic Hubbard Model with Staggered Flux at Half Filling

Anticipating realization of interacting fermions in an optical lattice with a large gauge field, we consider phase transitions and loop currents in a two-dimensional S=1/2 fermionic-Hubbard model with $π$/2-staggered flux at half filling. We use a variational Monte Carlo method, which is reliable even for strong correlations. As a trial wave function, a coexistent state of antifferomagnetic and staggered-flux orders is studied. In a strongly correlated regime, the ground state becomes an insulating coexistent state with loop currents. By comparing fermions with bosons, we discuss an important role of Pauli principle.

cond-mat.str-el↗

arXiv2015

Drude and Superconducting Weights and Mott Transitions in Variation Theory

Drude weight ($D$) is a useful measure to distinguish a metal from an insulator. However, $D$ has not been justifiably estimated by the variation theory for long, since Millis and Coppersmith [Phys. Rev. B 43 (1991) 13770] pointed out that a variational wave function $Ψ_Q$, which includes the key ingredient (doublon-holon binding effect) for a Mott transition, yields a positive $D$ (namely metallic) even in the Mott-insulating regime. We argue that, to obtain a correct $D$, an imaginary part must exist in the wave function. By introducing a configuration-dependent phase factor ${\cal P}_θ$ to $Ψ_Q$, Mott transitions are successfully represented by $D$ ($D=0$ for $U>U_{\rm c}$) for a normal and $d$-wave pairing states; thereby, the problem of Millis and Coppersmith is settled. Generally, ${\cal P}_θ$ plays a pivotal role in describing current-carrying states in regimes of Mott physics. On the other hand, we show using a perturbation theory, the one-body (mean-field) part of the wave function should be complex for band insulators such as antiferromagnetic states in hypercubic lattices.

cond-mat.str-el↗

arXiv2012

Crossover between BCS Superconductor and Doped Mott Insulator of d-wave Pairing State in Two-Dimensional Hubbard Model

With high-Tc cuprates in mind, properties of correlated dx2-y2-wave superconducting (SC) and antiferromagnetic (AF) states are studied for the Hubbard (t-t'-U) model on square lattices, using a variational Monte Carlo method. We employ simple trial wave functions including only crucial parameters, such as a doublon-holon binding factor indispensable to describe correlated SC and normal states as doped Mott insulators. U/t, t'/t and δ(doping rate) dependence of relevant quantities are systematically calculated. As U/t increases, a sharp crossover of SC properties occurs at U_co/t \sim 10 from a conventional BCS type to a kinetic-energy-driven type for any t'/t. As δdecreases, U_co/t is smoothly connected to the Mott transition point at half filling. For U/t\lsim 5, steady superconductivity corresponding to the cuprates is not found, whereas the d-wave SC correlation function Pd^\infty rapidly increases for U/t\gsim 6 and becomes maximum at U=U_co. Comparing the δdependence of Pd^\infty with experimentally observed dome-shaped Tc and condensation energy, we find that the effective value of $U$ for the cuprates should be larger than the band width, for which the t-J model is valid. Analyzing the kinetic energy, we reveal that for U>U_co only doped holes (electrons) become charge carriers, which will make a small Fermi surface (hole pocket), but for U U_co is determined by two factors, i.e., the AF spin correlation, which creates singlet pairs (pseudogap), and the charge mobility dominated by Mott physics.

cond-mat.supr-con↗

arXiv2012

Variational Monte Carlo Study of Spin-Gapped Normal State and BCS-BEC Crossover in Two-Dimensional Attractive Hubbard Model

We study properties of normal, superconducting (SC) and CDW states for an attractive Hubbard model on the square lattice, using a variational Monte Carlo method. In trial wave functions, we introduce an interspinon binding factor, indispensable to induce a spin-gap transition in the normal state, in addition to the onsite attractive and intersite repulsive factors. It is found that, in the normal state, as the interaction strength $|U|/t$ increases, a first-order spin-gap transition arises at $|U_{\rm c}|\sim W$ ($W$: band width) from a Fermi liquid to a spin-gapped state, which is conductive through hopping of doublons. In the SC state, we confirm by analysis of various quantities that the mechanism of superconductivity undergoes a smooth crossover at around $|U_{\ma{co}}|\sim |U_{\rm c}|$ from a BCS type to a Bose-Einstein condensation (BEC) type, as $|U|/t$ increases. For $|U|<|U_{\ma{co}}|$, quantities such as the condensation energy, a SC correlation function and the condensate fraction of onsite pairs exhibit behavior of $\sim \exp(-t/|U|)$, as expected from the BCS theory. For $|U|>|U_{\ma{co}}|$, quantities such as the energy gain in the SC transition and superfluid stiffness, which is related to the cost of phase coherence, behave as $\sim t^2/|U|\propto T_{\rm c}$, as expected in a bosonic scheme. In this regime, the SC transition is induced by a gain in kinetic energy, in contrast with the BCS theory. We refer to the relevance to the pseudogap in cuprate superconductors.

cond-mat.str-el↗

arXiv2012

Mott Transition and Spin Structures of Spin-1 Bosons in Two-Dimensional Optical Lattice at Unit Filling

We study the ground state properties of spin-1 bosons in a two-dimensional optical lattice, by applying a variational Monte Carlo method to the S=1 Bose-Hubbard model on a square lattice at unit filling. A doublon-holon binding factor introduced in the trial state provides a noticeable improvement in the variational energy over the conventional Gutzwiller wave function and allows us to deal effectively with the inter-site correlations of particle densities and spins. We systematically show how spin-dependent interactions modify the superfluid-Mott insulator transitions in the S=1 Bose-Hubbard model due to the interplay between the density and spin fluctuations of bosons. Furthermore, regarding the magnetic phases in the Mott region, the calculated spin structure factor elucidates the emergence of nematic and ferromagnetic spin orders for antiferromagnetic ($U_2>0$) and ferromagnetic ($U_2<0$) couplings, respectively.

cond-mat.quant-gas↗

arXiv2011

Effect of Doublon-Holon Binding on Mott transition---Variational Monte Carlo Study of Two-Dimensional Bose Hubbard Models

To understand the mechanism of Mott transitions in case of no magnetic influence, superfluid-insulator (Mott) transitions in the S=0 Bose Hubbard model at unit filling are studied on the square and triangular lattices, using a variational Monte Carlo method. In trial many-body wave functions, we introduce various types of attractive correlation factors between a doubly-occupied site (doublon, D) and an empty site (holon, H), which play a central role for Mott transitions, in addition to the onsite repulsive (Gutzwiller) factor. By optimizing distance-dependent parameters, we study various properties of this type of wave functions. With a hint from the Mott transition arising in a completely D-H bound state, we propose an improved picture of Mott transitions, by introducing two characteristic length scales, the D-H binding length $ξ_{\rm dh}$ and the minimum D-D exclusion length $ξ_{\rm dd}$. Generally, a Mott transition occurs when $ξ_{\rm dh}$ becomes comparable to $ξ_{\rm dd}$. In the conductive (superfluid) state, domains of D-H pairs overlap with each other ($ξ_{\rm dh}>ξ_{\rm dd}$); thereby D and H can propagate independently as density carriers by successively exchanging the partners. In contrast, intersite repulsive Jastrow (D-D and H-H) factors have little importance for the Mott transition.

cond-mat.str-el↗

arXiv2011

Effects of Long-Range Correlations on Nonmagnetic Mott Transitions in Hubbard model on Square Lattice

The mechanism of Mott transition in the Hubbard model on the square lattice is studied without explicit introduction of magnetic and superconducting correlations, using a variational Monte Carlo method. In the trial wave functions, we consider various types of binding factors between a doubly-occupied site (doublon, D) and an empty site (holon, H), like a long-range type as well as a conventional nearest-neighbor type, and add independent long-range D-D (H-H) factors. It is found that a wide choice of D-H binding factor leads to Mott transitions at critical values near the band width. We renew the D-H binding picture of Mott transitions by introducing two characteristic length scales, the D-H binding length l_{DH} and the minimum D-D distance l_{DD}, which we appropriately estimate. A Mott transition takes place at l_{DH}=l_{DD}. In the metallic regime (l_{DH}>l_{DD}), the domains of D-H pairs overlap with one another, thereby doublons and holons can move independently by exchanging the partners one after another. In contrast, the D-D factors give only a minor contribution to the Mott transition.

cond-mat.str-el↗

arXiv2008

Predominant Magnetic States in Hubbard Model on Anisotropic Triangular Lattices

Using an optimization variational Monte Carlo method, we study the half-filled-band Hubbard model on anisotropic triangular lattices, as a continuation of the preceding study [J. Phys. Soc. Jpn 75, 074707 (2006)]. We introduce two new trial states: (i) A coexisting state of (π,π)-antiferromagnetic (AF) and a d-wave singlet gaps, in which we allow for a band renormalization effect, and (ii) a state with an AF order of 120^\circ spin structure. In both states, a first-order metal-to-insulator transition occurs at smaller U/t than that of the pure d-wave state. In insulating regimes, magnetic orders always exist; an ordinary (π,π)-AF order survives up to t'/t\sim 0.9 (U/t=12), and a 120^\circ-AF order becomes dominant for t'/t \gsim 0.9. The regimes of the robust superconductor and of the nonmagnetic insulator the preceding study proposed give way to these magnetic domains.

cond-mat.supr-con↗

arXiv2007

Doublon-Holon Binding Effects on Mott Transitions in Two-Dimensional Bose Hubbard Model

A mechanism of Mott transitions in a Bose Hubbard model on a square lattice is studied, using a variational Monte Carlo method. Besides an onsite correlation factor, we introduce a four-body doublon-holon factor into the trial state, which considerably improves the variational energy and can appropriately describe a superfluid-insulator transition. Its essense consists in binding (and unbinding) of a doublon to a holon in a finite short range, identical with the cases of fermions. The features of this transition are qualitatively different from those of Brinkman-Rice-type transitions.

cond-mat.str-el↗

arXiv2006

Mott Transitions and d-wave Superconductivity in Half-Filled-Band Hubbard Model on Square Lattice with Geometric Frustration

Mechanisms of Mott transitions and dx2-y2-wave superconductivity (SC) are studied in the half-filled-band Hubbard model on square lattices with a diagonal hopping term (t'), using an optimization (or correlated) variational Monte Carlo method. In the trial wave functions, a doublon-holon binding effect is introduced in addition to the onsite Gutzwiller projection. We mainly treat a d-wave singlet state and a projected Fermi sea. In both wave functions, first-order Mott transitions without direct relevance to magnetic orders take place at U=Uc approximately of the bandwidth for arbitrary t'/t. These transitions originate in the binding or unbinding of a doublon to a holon. d-wave SC appears in a narrow range immediately below Uc. The robust d-wave superconducting correlation are necessarily accompanied by enhanced antiferromagnetic correlation; the strength of SC becomes weak, as t'/t increases.

cond-mat.str-el↗

arXiv2006

Superconductivity and a Mott Transition in a Hubbard Model on an Anisotropic Triangular Lattice

A half-filled-band Hubbard model on an anisotropic triangular lattice (t in two bond directions and t' in the other) is studied using an optimization variational Monte Carlo method, to consider the Mott transition and superconductivity arising in κ-BEDT-TTF_2X. Adopting wave functions with doublon-holon binding factors, we reveal that a first-order Mott (conductor-to-nonmagnetic insulator) transition takes place at U=U_c approximately of the band width, for a wide range of t'/t. This transition is not directly connected to magnetism. Robust d-wave superconductivity appears in a restricted parameter range: immediately below U_c and moderate strength of frustration (0.4\lsim t'/t\lsim 0.7), where short-range antiferromagnetic correlation sufficiently develops but does not come to a long-range order. The relevance to experiments is also discussed.

cond-mat.supr-con↗

arXiv2005

Nonmonotonic d_{x^2-y^2}-Wave Superconductivity in Electron-Doped Cuprates Viewing from the Strong-Coupling Side

Applying a variational Monte Carlo method to a two-dimensional t-J model, we study the nonmonotonic d_{x^2-y^2}-wave superconductivity, observed by Raman scattering and ARPES experiments in the electron-doped cuprates. As a gap function in the trial state, we extend the d-wave form (ext.d) so as to have its maxima located near the hot spots of the system. It is found that, in contrast to the hole-doped case, the ext.d wave is always more stable than the simple d wave in the electron-doped case, and the magnetic correlation of the wave vector (π,π) as well as the pair correlation is enhanced. These results corroborate spin-correlation-mediated superconductivity in cuprates, recently argued from a FLEX calculation. In addition, we confirm that s- and p-wave symmetries are never stabilized even in the over-doped regime.

cond-mat.supr-con↗

arXiv2004

Variational Monte Carlo studies of a t-J model on an anisotropic triangular lattice

With the insulating phase of κ-(BEDT-TTF)_2X in mind, we study a t-J model on an anisotropic triangular lattice, where the hopping integral is t' in one of the three directions, using a variational Monte Carlo method. By changing the value of t'/t, we study the stability of superconducting (SC) states with d- and d+id-wave symmetries and of an antiferromagnetic (AF) state. As t'/t decreases from 1, the stable state immediately switches from the d+id wave to the d wave. The AF state is stabilized from the normal spin liquid state for t'/t\lsim 0.7 at half filling. We also take account of Nagaoka ferromagnetism and a phase separation.

cond-mat.supr-con↗

arXiv2004

Variational Monte Carlo Studies of Pairing Symmetry for the t-J Model on a Triangular Lattice

As a model of a novel superconductor Na_xCoO_2\cdotyH_2O, a single-band t-J model on a triangular lattice is studied, using a variational Monte Carlo method. We calculate the energies of various superconducting (SC) states, changing the doping rate δand sign of t for small J/|t|. Symmetries of s, d, and d+id (p+ip and f) waves are taken up as candidates for singlet (triplet) pairing. In addition, the possibility of Nagaoka ferromagnetism and inhomogeneous phases is considered. It is revealed that, among the SC states, the d+id wave always has the lowest energy, which result supports previous mean-field studies. There is no possibility of triplet pairing, although the f-wave state becomes stable against a normal state in a special case (δ=0.5 and t<0). For t<0, the complete ferromagnetic state is dominant in a wide range of δand J/|t|, which covers the realistic parameter region of superconductivity.

cond-mat.supr-con↗

arXiv2003

Crossover of superconducting properties and kinetic-energy gain in two-dimensional Hubbard model

Superconductivity in the Hubbard model on a square lattice near half filling is studied using an optimization (or correlated) variational Monte Carlo method. Second-order processes of the strong-coupling expansion are considered in the wave functions beyond the Gutzwiller factor. Superconductivity of d_x^2-y^2-wave is widely stable, and exhibits a crossover around U=U_co\sim 12t from a BCS type to a new type. For U\gsim U_co (U\lsim U_co), the energy gain in the superconducting state is derived from the kinetic (potential) energy. Condensation energy is large and \propto exp(-t/J) [tiny] on the strong [weak] coupling side of U_co. Cuprates belong to the strong-coupling regime.

cond-mat.str-el↗