arXiv subjects

Takahiro Misawa

Publications and source records attributed to Takahiro Misawa.

At least 55 records · Page 3Linked to original sources

arXiv2020

Correlation effects on the magnetization process of the Kitaev model

By using the variational Monte Carlo method, we study the magnetization process of the Kitaev honeycomb model in a magnetic field. Our trial wavefunction is a generalized Bardeen-Cooper-Schrieffer wave function with the Jastrow correlation factor, which exactly describes the ground state of the Kitaev model at zero magnetic field using the Jordan-Wigner (JW) transformation. We find that two phase transitions occur for the antiferromagnetic Kitaev coupling, while only one phase transition occurs for the ferromagnetic Kitaev coupling. For the antiferromagnetic Kitaev coupling, we also find that the topology of the momentum distribution of the JW fermions changes at the transition point from the Kitaev spin liquid to an intermediate state. Our numerical results indicate that the intermediate state between the Kitaev spin liquid and the fully polarized phases stably exists in the bulk system on two dimensions for the antiferromagnetic Kitaev coupling against many-body correlations.

cond-mat.str-el↗

arXiv2020

RESPACK: An ab initio tool for derivation of effective low-energy model of material

RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials and is able to calculate maximally localized Wannier functions, response functions based on the random phase approximation and related optical properties, and frequency-dependent electronic interaction parameters. RESPACK receives its input data from a band-calculation code using norm-conserving pseudopotentials with plane-wave basis sets. Automatic generation scripts that convert the band-structure results to the RESPACK inputs are prepared for xTAPP and Quantum ESPRESSO. An input file for specifying the RESPACK calculation conditions is designed pursuing simplicity and is given in the Fortran namelist format. RESPACK supports hybrid parallelization using OpenMP and MPI and can treat large systems including a few hundred atoms in the calculation cell.

cond-mat.str-el↗

arXiv2019

Ab Initio Study on Superconductivity and Inhomogeneity in Hg-based Cuprate Superconductor

Understanding physics of high-$T_c$ cuprate superconductors remains one of the important problems in materials science. Though a number of diverse theories argue about the superconductivity and competing orders, ab initio and quantitative understanding is lacking. Here, we reproduce the experimental phase diagram of HgBa$_2$CuO$_{4+y}$ by solving its ab initio low-energy effective Hamiltonian without adjustable parameters. It shows a superconducting phase in a wide range of hole density $δ$, and its competition with charge period-4 plus spin period-8 stripe order near $δ\sim 0.1$, in agreement with experimental results including recent X-ray scattering. Then a crucial role of off-site interactions in stabilizing the superconductivity is elucidated with emphasis on charge fluctuations. It also clarifies the condensation energy mainly contributed from the onsite Coulomb interaction. The present achievement will enable deeper, predictable understanding on open issues of the high-$T_c$ superconducting mechanism and promote ab initio studies on strongly correlated electrons beyond parametrized model studies.

cond-mat.str-el↗

arXiv2019

Spin nematics in frustrated spin-dimer systems with bilayer structure

We study frustrated spin-1/2 dimer systems in two dimensions with a bilayer structure, where spins are ferromagnetically coupled in dimers. Our model includes frustrated two-spin exchange interactions as well as four-spin interaction. We pay particular attention to the spin nematic phase, which does not exhibit any magnetic (spin-dipole) order but has a spin-quadrupolar long-range order. Employing a perturbation calculation, a mean-field approximation, and a numerical many-variable variational Monte Carlo method, we determine ground-state phase diagrams on various two-dimensional lattices. It is found that the model exhibits the spin nematic phase with ferro-quadrupolar order in a wide parameter region, in addition to conventional magnetically-ordered phases. In particular, it is shown that even when the four-spin interactions are absent, frustrated two-spin exchange interactions can realize the spin nematic phase as a result of strong interdimer correlations. It is also found that the phase transitions between the spin nematic phase and antiferromagnetic phases can be continuous. Furthermore, we present some exact arguments that various phases including the spin nematic phase and the vector chiral (p-type nematic) phase emerge from an SU(4) symmetric point in the model by the addition of appropriate perturbative interactions. The spin nematic phase generated from the SU(4) point is connected with the spin nematic phase found numerically in the system with only two-spin interactions.

cond-mat.str-el↗

arXiv2019

Semi-Quantized Spin Pumping and Spin-Orbit Torques in Topological Dirac Semimetals

We study the time-development processes of spin and charge transport phenomena in a topological Dirac semimetal attached to a ferromagnetic insulator with a precessing magnetization. Compared to conventional normal metals, topological Dirac semimetals manifest a large inverse spin Hall effect when a spin current is pumped from the attached ferromagnetic insulator. It is shown that the induced charge current is semi-quantized, i.e., it depends only on the distance between the two Dirac points in momentum space and hardly depends on the disorder strength when the system remains in the topological Dirac semimetal phase. As an inverse effect, we show that the electric field applied to the topological Dirac semimetal exerts a spin torque on the local magnetization in the ferromagnetic insulator via the exchange interaction and the semi-quantized spin Hall effect. Our study demonstrates that the topological Dirac semimetal offers a less-dissipative platform for spin-charge conversion and spin switching.

cond-mat.mtrl-sci↗

arXiv2019

Real-time evolution and quantized charge pumping in magnetic Weyl semimetals

Real-time evolution and charge pumping in magnetic Weyl semimetals are studied by solving the time-dependent Schrödinger equations. In the adiabatic limit of the real-time evolution, we show that the total pumped charge is quantized in the magnetic Weyl semimetals as in the quantum Hall system although the Weyl semimetal has no bulk gap. We examine how the disorder affects the charge pumping. As a result, we show that the quantized pumped charge is robust against the small disorder and find that the pumped charge increases in the intermediate disorder region. We also examine the doping effects on the charge pumping and show that the remnant of the quantized pumped charge at zero doping can be detected. Our results show that the real-time evolution is a useful technique for detecting the topological properties of the systems with no bulk gap and/or disorders.

cond-mat.mes-hall↗

arXiv2019

"Visible" 5d orbital states in a pleochroic oxychloride

Transition metal compounds sometimes exhibit beautiful colors. We report here on a new oxychloride Ca3ReO5Cl2 which shows unusually distinct pleochroism; that is, the material exhibits different colors depending on viewing directions. This ple-ochroism is a consequence of the fact that a complex crystal field splitting of the 5d orbitals of the Re6+ ion in a square-pyramidal coordination of low-symmetry occurs accidentally in the energy range of the visible light spectrum. Since the rele-vant d-d transitions possess characteristic polarization dependences according to the optical selection rule, the orbital states are "visible" in Ca3ReO5Cl2.

cond-mat.str-el↗

arXiv2019

One-dimensionalization by Geometrical Frustration in the Anisotropic Triangular Lattice of the 5d Quantum Antiferromagnet Ca3ReO5Cl2

We report on the emergence of antiferromagnetic spin chains from two-dimensionally aligned spins on the anisotropic triangular lattice (ATL) in the insulating calcium rhenium oxychloride Ca3ReO5Cl2. The compound contains Re6+ ions each with one unpaired electron in the dxy orbital, which are arranged to form a spin-1/2 ATL with J'/J ~ 0.32 and J = 41 K, where J and J' are magnetic interactions in and between the chains, respectively. In spite of the apparent two dimensionality, we observe clear evidence of a gapless spin liquid that is characteristic of the spin-1/2 Heisenberg chain. This one-dimensionalization must be caused by geometrical frustration: growing antiferromagnetic correlations in every chain effectively cancel out inter-chain zigzag couplings at low temperature. Ca3ReO5Cl2 provides us with a detailed insight into the interesting physics of the ATL antiferromagnet, especially via comparison with the typical ATL compound Cs2CuCl4.

cond-mat.str-el↗

arXiv2019

Effective Hamiltonian for cuprate superconductors derived from multi-scale ab initio scheme with level renormalization

Three-types (three-band, two-band and one-band) of effective Hamiltonians for the HgBa$_2$CuO$_4$ and three-band effective Hamiltonian for La$_2$CuO$_4$ are derived beyond the level of the constrained-GW approximation combined with the self-interaction correction (cGW-SIC) derived in Hirayama et al. Phys. Rev. B 98, 134501 (2018) by improving the treatment of the interband Hartree energy. The charge gap and antiferromagnetic ordered moment show good agreement with the experimental results when the present effective Hamiltonian is solved, indicating the importance of the present refinement. The obtained Hamiltonians will serve to clarify the electronic structures of these copper oxide superconductors and to elucidate the superconducting mechanism.

cond-mat.str-el↗

arXiv2018

mVMC - Open-source software for many-variable variational Monte Carlo method

mVMC (many-variable Variational Monte Carlo) is an open-source software based on the variational Monte Carlo method applicable for a wide range of Hamiltonians for interacting fermion systems. In mVMC, we introduce more than ten thousands variational parameters and simultaneously optimize them by using the stochastic reconfiguration (SR) method. In this paper, we explain basics and user interfaces of mVMC. By using mVMC, users can perform the calculation by preparing only one input file of about ten lines for widely studied quantum lattice models, and can also perform it for general Hamiltonians by preparing several additional input files. We show the benchmark results of mVMC for the Hubbard model, the Heisenberg model, and the Kondo-lattice model. These benchmark results demonstrate that mVMC provides ground-state and low-energy-excited-state wave functions for interacting fermion systems with high accuracy.

cond-mat.str-el↗

arXiv2017

Finite-Temperature Signatures of Spin Liquids in Frustrated Hubbard Model

Finite-temperature properties of the frustrated Hubbard model are theoretically examined by using the recently proposed thermal pure quantum state, which is an unbiased numerical method for finite-temperature calculations. By performing systematic calculations for the frustrated Hubbard model, we show that the geometrical frustration controls the characteristic energy scale of the metal-insulator transitions. We also find that entropy remains large even at moderately high temperature around the region where the quantum spin liquid is expected to appear at zero temperature. We propose that this is a useful criterion whether the target systems have a chance to be the quantum spin liquid or the non-magnetic insulator at zero temperature.

cond-mat.str-el↗

arXiv2017

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↗

arXiv2017

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↗

arXiv2017

Quantum Lattice Model Solver ${\mathcal H}Φ$

${\mathcal H}Φ$ [$aitch$-$phi$] is a program package based on the Lanczos-type eigenvalue solution applicable to a broad range of quantum lattice models, i.e., arbitrary quantum lattice models with two-body interactions, including the Heisenberg model, the Kitaev model, the Hubbard model and the Kondo-lattice model. While it works well on PCs and PC-clusters, ${\mathcal H}Φ$ also runs efficiently on massively parallel computers, which considerably extends the tractable range of the system size. In addition, unlike most existing packages, ${\mathcal H}Φ$ supports finite-temperature calculations through the method of thermal pure quantum (TPQ) states. In this paper, we explain theoretical background and user-interface of ${\mathcal H}Φ$. We also show the benchmark results of ${\mathcal H}Φ$ on supercomputers such as the K computer at RIKEN Advanced Institute for Computational Science (AICS) and SGI ICE XA (Sekirei) at the Institute for the Solid State Physics (ISSP).

cond-mat.str-el↗

arXiv2016

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↗

arXiv2016

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↗

arXiv2015

Ab initio Studies of Magnetism in the Iron Chalcogenides FeTe and FeSe

The iron chalcogenides FeTe and FeSe belong to the family of iron-based superconductors. We study the magnetism in these compounds in the normal state using the ab initio downfolding scheme developed for strongly correlated electron systems. In deriving ab initio low-energy effective models, we employ the constrained GW method to eliminate the double counting of electron correlations originating from the exchange correlations already taken into account in the density functional theory. By solving the derived ab initio effective models, we reveal that the elimination of the double counting is important in reproducing the bicollinear antiferromagnetic order in FeTe, as is observed in experiments. We also show that the elimination of the double counting induces a unique degeneracy of several magnetic orders in FeSe, which may explain the absence of the magnetic ordering. We discuss the relationship between the degeneracy and the recently found puzzling phenomena in FeSe as well as the magnetic ordering found under pressure.

cond-mat.str-el↗

arXiv2015

Quantum Tricriticality in Antiferromagnetic Ising Model with Transverse Field: A Quantum Monte-Carlo Study

Quantum tricriticality of a $J_1$-$J_2$ antiferromagnetic Ising model on a square lattice is studied using the mean-field (MF) theory, scaling theory, and the unbiased world-line quantum Monte-Carlo (QMC) method based on the Feynman path integral formula. The critical exponents of the quantum tricritical point (QTCP) and the qualitative phase diagram are obtained from the MF analysis. By performing the unbiased QMC calculations, we provide the numerical evidence for the existence of the QTCP and numerically determine the location of the QTCP in the case of $J_1=J_2$. From the systematic finite-size scaling analysis, we conclude that the QTCP is located at $H_{\rm QTCP}/J_1=3.260(2)$ and $Γ_{\rm QTCP}/J_1=4.10(5)$. We also show that the critical exponents of the QTCP are identical to those of the MF theory because the QTCP in this model is in the upper critical dimension. The QMC simulations reveal that unconventional proximity effects of the ferromagnetic susceptibility appear close to the antiferromagnetic QTCP, and the proximity effects survive for the conventional quantum critical point. We suggest that the momentum dependence of the dynamical and static spin structure factors is useful for identifying the QTCP in experiments.

cond-mat.str-el↗