arXiv subjects

Kunihiko Yamaji

Publications and source records attributed to Kunihiko Yamaji.

16 recordsLinked to original sources

arXiv2021

Phase diagram of the three-band d-p model based on the optimization variational Monte Carlo method

The phase diagram of cuprate high-temperature superconductors is investigated on the basis of the three-band d-p model. We use the optimization variational Monte Carlo method, where improved many-body wave functions have been proposed to make the ground-state wave function more precise. We investigate the stability of antiferromagnetic state by changing the band parameters such as the hole number, level difference $Δ_{dp}$ between $d$ and $p$ electrons and transfer integrals. We show that the antiferromagnetic correlation weakens when $Δ_{dp}$ decreases and the pure $d$-wave superconducting phase may exist in this region. We present phase diagrams including antiferromagnetic and superconducting regions by varying the band parameters. The phase diagram obtained by changing the doping rate $x$ contains antiferromagnetic, superconducting and also phase-separated phases. We propose that high-temperature superconductivity will occur near the antiferromagnetic boundary in the space of band parameters.

cond-mat.str-el↗

arXiv2020

Phase diagram and mechanism of superconductivity in a strongly correlated electron system

We investigate the phase diagram of two-dimensional (2D) Hubbard model by employing the optimization variational Monte Carlo method. The 2D Hubbard model is the most simple electronic model for cuprate high-temperature superconductors. The phase diagram consists of three regions; they are antiferromagnetic insulator (AFI) region, superconducting (SC) region and the coexistent region of superconductivity and antiferromgantism. The phase diagram obtained by numerical calculations well agrees with the experimental phase diagram for high-temperature cuprates. We mainly focused on the effect of $t'$ on the antiferromagnetic (AF) correlation and the AFI region. The area of the AF phase increases when we include $t'$ and thus the pure $d$-wave SC phase decreases. The AFI phase near half filling decreases as $|t'|$ increases.

cond-mat.str-el↗

arXiv2013

Systematics of the strength of superconductivity of the d-p model in relation to cuprates

Cuprate high-Tc superconductors are known to have several relationships between Tc and features of electronic structure. In the firstly found one, Tc is correlated with the Madelung potential difference between planar Cu and O sites. Another one relates Tc to the relative ratio of hole densities at the Cu and O sites. In this work we analyze the dependences of the strength of superconductivity (SC) on the model parameters of the d-p model. We first transform the d-p model into a Hubbard model that proves to have k-dependent Coulomb interaction. To this model we apply a kind of mean-field theory, i. e., Kondo's theory of the d-wave SC gap in cuprates. The obtained so-called SC strength parameter increases with increase of |ep - ed| on both positive and negative sides of ep - ed due to increase of effective on-site Coulomb interaction U. ep and ed are hole energy levels of O2p and Cu3d orbitals referenced to the d9 configuration. The above-mentioned two relationships are shown to be understandable in terms of the d-wave SC, if ep - ed < 0.

cond-mat.supr-con↗

arXiv2013

Correlated-Electron Systems and High Temperature Superconductivity

We present recent theoretical results on superconductivity in correlated-electron systems, especially in the two-dimensional Hubbard model and the three-band d-p model. The mechanism of superconductivity in high-temperature superconductors has been extensively studied on the basis of various electronic models and also electron-phonon models. In this study we investigate the properties of superconductivity in correlated-electron systems by using numerical methods such as the variational Monte Carlo method and the quantum Monte Carlo method. The Hubbard model is one of basic models for strongly correlated electron systems, and is regarded as the model of cuprate high temperature superconductors. The d-p model is more realistic model for cuprates. The superconducting condensation energy obtained by adopting the Gutzwiller ansatz is in reasonable agreement with the condensation energy estimated for YBa_2Cu_3O_7. We show the phase diagram of the ground state using this method. We have further investigated the stability of striped and checkerboard states in the under-doped region. The relationship of the hole density x and incommensurability δ, δ\sim x, is satisfied in the lower doping region, as indicated by the variational Monte Carlo calculations. We have performed a variational Monte Carlo simulation on a two-dimensional t-t'-t"-U Hubbard model with a Bi-2212 type band structure and found that the 4\times 4 period checkerboard spin modulation, that is characterized by multi Q vectors, is stabilized. We also present a new algorithm of the diagonalization quantum Monte Carlo method that is a method for the evaluation of expectation values without the negative sign difficulty. We show that the pair correlation function is not enhanced at half-filling, and is indeed enhanced with hole doping.

cond-mat.str-el↗

arXiv2012

Vortices and chirality in multi-band superconductors

We investigate several important properties of multi-band superconductors. They are time-reversal symmetry breaking, chirality and fractional quantum flux vortices in three-band superconductors. The BCS (Bardeen-Cooper-Schrieffer) gap equation has a solution with time-reversal symmetry breaking in some cases. We derive the Ginzburg-Landau free energy from the BCS microscopic theory. The frustrating pairing interaction among Fermi surfaces leads to a state with broken time-reversal symmetry, that is, a chiral solution. The Ginzburg-Landau equation for three-component superconductors leads to a double sine-Gordon model. A kink solution exists to this equation as in the conventional sine-Gordon model. In the chiral region of the double sine-Gordon model, an inequality of Bogomol'nyi type holds, and fractional-$π$ kink solutions exist with the topological charge Q. This yields multi-vortex bound states in three-band superconductors.

cond-mat.supr-con↗

arXiv2011

Superconducting Condensation Energy of the Two-Dimensional Hubbard Model in the Large-Negative-t' Region

We compute the superconducting condensation energies Econd of Hg1201 and Tl2201 cuprates by applying the variational Monte Carlo method to the two-dimensional Hubbard model, first, with the specific band parameters t' = -2t" = -0.25t appropriate for these highest-Tc single-CuO2-layer cuprates; t, t' and t" are the first-, second- and third-neighbor transfer energies, respectively. In the range of on-site Coulomb energy U of (7\sim10)t with optimal doping, we succeed in obtaining the bulk-limit Econd values by extrapolating the results. They sharply increase with increasing U and become comparable to experimental values when U \approx 9t. Next, Econd values at t' = -2t" = -0.18t demonstrate that with a fixed U the bulk-limit Econd quickly increases with a decrease in |t'| = 2t" in the large-|t'| region. Finally, we argue that the remoteness of the apex oxygen from the planar Cu in the two cuprates is considered to increase U and bring about the experimental magnitude of Econd. The present scheme explains the observed correlation between Tc and t' among cuprates.

cond-mat.supr-con↗

arXiv2011

Reply to "Comment on 'Isotope effect in multi-band and multi-channel attractive systems and inverse isotope effect in iron-based superconductors'"

The Comment insists on the following: in our model it is assumed that the effective interactions have specific energy ranges within the single band with a cutoff at ω_1 for the phononic part and a range from ω_1 to ω_2 in the AF channel. Our reply is that we assume that V_i(k,k')\neq 0 if |ξ_k|<ω_i and |ξ_{k'}|<ω_i, and otherwise V_i(k,k')= 0 (i=1,2), as stated in our paper. This is the model of BCS type with two attractive interactions, and this assumption is the characteristic of the BCS approximation. The claim "the integration limits have been modified such that the AF channel mediated pairing sets in where the ph-channel pairing terminates and is limited at an energy given by ω_j=ω_{AF}" in the Comment is wrong. We describe the model and the method to solve the gap equation in more detail.

cond-mat.supr-con↗

arXiv2009

Incommensurate Antiferromagnetism Coexisting with Superconductivity in Two-Dimensional d-p Model

Numerical studies of the two-dimensional d-p model using the Gutzwiller ansatz have exhibited the incommensurate antiferromagnetic state coexisting with superconductivity in the under- and lightly doped regions. Our results are based on the variational Monte Carlo method for the three-band Hubbard model with d and p orbitals. We obtained the finite superconducting condensation energy for the coexistent sate at the doping rate $x=1/8$, 1/12, and 1/16, up to the systems of 256 unit cells with 768 atoms (oxygen and copper atoms). The phase diagram for the hole-doped case is consistent with recent results reported for layered high temperature cuprates.

cond-mat.str-el↗

arXiv2006

Fermi arc in doped high-Tc cuprates

We propose a $d$-density wave induced by the spin-orbit coupling in the CuO plane. The spectral function of high-temperature superconductors in the under doped and lightly doped regions is calculated in order to explain the Fermi arc spectra observed recently by angle-resolved photoemission spectroscopy. We take into account the tilting of CuO octahedra as well as the on-site Coulombrepulsive interaction; the tilted octahedra induce the staggered transfer integral between $p_{x,y}$ orbitals and Cu $t_{2g}$ orbitals, and bring about nontrivial effects of spin-orbit coupling for the $d$ electrons in the CuO plane. The spectral weight shows a peak at around ($π/2$,$π/2$) for light doping and extends around this point forming an arc as the carrier density increases, where the spectra for light doping grow continuously to be the spectra in the optimally doped region. This behavior significantly agrees with that of the angle-resolved photoemissionspectroscopy spectra. Furthermore, the spin-orbit term and staggered transfer effectively induce a flux state, a pseudo-gap with time-reversal symmetry breaking. We have a nodal metallic state in the light-doping case since the pseudogap has a $d_{x^2-y^2}$ symmetry.

cond-mat.str-el↗

arXiv2003

Lattice distortions, incommensurability, and stripes in the electric model for high-Tc cuprates

Striped superconductivity with lattice distortions is investigated based on the three-band Hubbard model for high-Tc cuprates. A stable inhomogeneous striped state is determined in the low-temperature tetragonal (LTT) phase with lattice distortions using a quantum variational Monte Carlo method. The ground state has vertical or horizontal hole-rich arrays coexisting with incommensurate magnetism and superconductivity induced by several percent lattice distortions. The superconductivity order parameter oscillates according to the inhomogeneity in the antiferromagnetic background with its maxima in the hole-rich regions, and the superconductivity condensation energy is reduced as the doping rate decreases.

cond-mat.str-el↗

arXiv2002

Ground state of the three-band Hubbard model

The ground state of the two-dimensional three-band Hubbard model in oxide superconductors is investigated by using the variational Monte Carlo method. The Gutzwiller-projected BCS and spin- density wave (SDW) functions are employed in the search for a possible ground state with respect to dependences on electron density. Antiferromagnetic correlations are considerably enhanced near half-filling. It is shown that the d-wave state may exist away from half-filling for both the hole and electron doping cases. The overall structure of the phase diagram obtained by the calculations qualitatively agrees with experimental indications. The superconducting condensation energy is in reasonable agreement with the experimental value obtained from specific heat and critical magnetic field measurements for optimally doped samples. The inhomogeneous SDW state is also examined near 1/8-hole doping.

cond-mat.str-el↗

arXiv2002

Off-diagonal Wave Function Monte Carlo Studies of Hubbard Model I

We propose a Monte Carlo method, which is a hybrid method of the quantum Monte Carlo method and variational Monte Carlo theory, to study the Hubbard model. The theory is based on the off-diagonal and the Gutzwiller type correlation factors which are taken into account by a Monte Carlo algorithm. In the 4x4 system our method is able to reproduce the exact results obtained by the diagonalization. An application is given to investigate the half-filled band case of two-dimensional square lattice. The energy is favorably compared with quantum Monte Carlo data.

cond-mat.str-el↗

arXiv2002

Stripe formation in high-Tc superconductors

The non-uniform ground state of the two-dimensional three-band Hubbard model for the oxide high-Tc superconductors is investigated using a variational Monte Carlo method. We examine the effect produced by holes doped into the antiferromagnetic (AF) background in the underdoped region. It is shown that the AF state with spin modulations and stripes is stabilized du to holes travelling in the CuO plane. The structures of the modulated AF spins are dependent upon the parameters used in the model. The effect of the boundary conditions is reduced for larger systems. We show that there is a region where incommensurability is proportional to the hole density. Our results give a consistent description of stripes observed by the neutron- scattering experiments based on the three-band model for CuO plane.

cond-mat.str-el↗

arXiv2001

Nesting properties and anomalous band effect in MgB2

First principle FLAPW band calculations of the new superconductor MgB2 were performed and the polarization function P12(Q) between the two p-bands mainly formed of boron pz-orbital was calculated. We found that P12(Q) is substantially enhanced around Q=(0,0,p/c), which supports the two-band mechanism of superconductivity for MgB2. P12(Q) peaks at Qz ~ 0.3(2p/c) and Qz \~ 0.5(2p/c). These two peaks are related to the nesting of these Fermi surfaces, but significantly deviates from the position expected from the simplest tight-binding bands for the p-bands. From the calculations for different lattice parameters, we have found significant dependences on the isotopic species of B and on the pressure effect of the polarization function in accordance with the respective changes of Tc in the above-mentioned framework.

cond-mat.supr-con↗

arXiv2001

Two-Band-Type Superconducting Instability in MgB2

Using the tight-binding method for the $π$-bands in MgB$_2$, the Hubbard on-site Coulomb interaction on two inequivalent boron $p_z$-orbitals is transformed into expressions in terms of $π$-band operators. For scattering processes relevant to the problemin which a wave vector {\bf q} is parallel to $\hat{z}$, it is found to take a relatively simple form consisting of intra-band Coulomb scattering, interband pair scattering etc. with large constant coupling constants. This allows to get a simple expression for the amplitude of interband pair scattering between two $π$-bands, which diverges if the interband polarization function in it becomes large enough.The latter was approximately evaluated and found to be largely enhanced in the band structure in MgB$_2$. These results lead to a divergent interband pair scattering, meaning two-band-type superconducting instability with enhanced $T_c$. Adding a subsidiary BCS attractive interaction in each band into consideration, a semi-quantitative gap equation is given, and $T_c$ and isotope exponent $α$ are derived. The present instability is asserted to be the origin of high $T_c$ in MgB$_2$.

cond-mat.supr-con↗

arXiv1998

Variational Monte Carlo Study on the Superconductivity in the Two-Dimensional Hubbard Model

The possibility of superconductivity (SC) in the 2D Hubbard model (2DH) was investigated by means of the variational Monte Carlo method. The energy gain of the d-wave SC state, obtained as the difference of the minimum energy with a finite gap and that with zero gap, was examined with respect to dependences on U, electron density rho and next nearest neighbor transfer t' mainly on the 10 x 10 lattice. It was found to be maximized around U = 8 (in energy unit of t). It sharply increased for negative values of t' and had a broad peak for t' ~ -0.10. For these values of t' the energy gain was a smooth increasing function of rho almost independent of the shell structure in the region starting from ~ 0.76 up to 0.92. This clearly indicates that the result is already close to the value in the bulk limit. For t' = 0, the energy gain depended on the electronic shell state. Competition between the SC and the SDW states was also investigated. When t' = 0, the ground state is SDW in the range of rho \geq ~ 0.84$. The SC region slightly extends up to ~ 0.87 for t' ~ -0.10. Consequently the present results strongly indicate that the 2DH with t' ~ -0.1 drives SC by itself in the rho region from ~ 0.76 to ~ 0.87. The energy gain in the SC state with suitable parameters is found to be in reasonable agreement with the condensation energy in the SC state of YBa2Cu3O7. The corresponding t-J model proves to give an order-of-magnitude larger energy gain, which questions its validity.

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