arXiv subjects

Yoshiro Kakehashi

Publications and source records attributed to Yoshiro Kakehashi.

At least 19 recordsLinked to original sources

arXiv2024

Magnetic Phase Diagram and Skyrmions of the Hubbard Model on the Beta-Mn Type Lattice

Magnetic phase diagram for the Hubbard model on the Beta-Mn type lattice has been calculated as a function of the Coulomb interaction energy parameter U and the electron number per atom n by using the generalized Hartree-Fock approximation combined with the recursion method for electronic-structure calculations. The ferromagnetic state, the ferrimagnetic state, and the helimagnetic state as well as the 3Q multiple spin density waves (3QMSDW) states have been obtained on the U-n plane. Their detailed structures are examined with use of the Fourier analysis. It is shown that the calculated phase diagram and the Dzyaloshinskii-Moriya interaction elucidate the magnetic interactions for the itinerant-electron skyrmions in transition metal alloys and compounds on the Beta-Mn type lattice.

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arXiv2023

Momentum-Dependent Local Ansatz Approach to the Quasiparticle States

Momentum-dependent local ansatz (MLA) wavefunction approach to correlated electrons in solids has been extended to the quasiparticle excited states on the basis of the Fermi liquid picture. The quasiparticle energy is derived from the MLA-base excited state wavefunction within the single-site approximation. The quasiparticle weight and quasiparticle energy have been calculated for the Hubbard model on the hypercubic lattice in infinite dimensions as well as the simple cubic lattice. By comparing the numerical results with the single-particle excitation spectra obtained by the Green function method, it is shown that the MLA excited wavefunctions describe well the quasiparticle states in the weak and intermediate Coulomb interaction regime in the high dimensional system.

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arXiv2021

Correlated Electrons and Mass Enhancement on the Beta-Mn Type Lattice

Electronic structure and electron correlations of the Hubbard model on the Beta-Mn lattice have been investigated on the basis of the momentum dependent local ansatz wavefunction method. It is found that the electrons on the Beta-Mn lattice are significantly correlated as compared with those on the face centered cubic (fcc) and the body centered cubic (bcc) lattices; the correlation energy gain of the Beta-Mn lattice structure is the largest among the Beta-Mn, the fcc, and the bcc structures, and the charge fluctuations show a significant suppression. In particular, it is found that the mass enhancement factor on the Beta-Mn lattice shows a large peak around the electron number per atom n=1.1 when n is varied at the typical Coulomb interaction energy strength of transition metals. It is pointed that the large mass enhancement may explain anomalous electronic specific heat coefficient in Beta-Mn.

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arXiv2021

Momentum-Dependent Local Ansatz Approach to the Metallic Ferromagnetism

The first principles momentum dependent local ansatz wavefunction method (MLA) has been extended to the ferromagnetic state by introducing spin-dependent variational parameters. The theory is applied to the ferromagnetic Fe, Co, and Ni. It is shown that the MLA yields the magnetizations being comparable to the results obtained by the GGA (generalized gradient approximation) in the density functional theory. The projected momentum distribution functions as well as the mass enhancement factors are also calculated on the same footing, and are compared with those in the paramagnetic state. It is shown that the calculated mass enhancement factor of Fe is strongly suppressed by the spin polarization due to exchange splitting of the e${}_{\rm g}$ flat bands, while those of Co and Ni remain unchanged by the polarization. These results are shown to be consistent with the experimental results obtained from the low-temperature specific heats.

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arXiv2020

Analytic Property of Vortex-Type Spin Structures in Itinerant Electron System with Inversion Symmetry

Analytic properties of the multiple spin density waves showing vortex structures, which have recently been found in the fcc Hubbard model using the generalized Hartree-Fock (GHF) approximation, have been investigated. It is shown that the 2Q multiple helical spin density waves (SDW) consist of two types of half-skyrmion vortices and two types of antivortices. In the 3Q multiple helical SDW, the half-skyrmion vortex structures with the "westerlies" are shown to be twisted along the axis perpendicular to the vortex plane. The 12Q multiple SDW (12QMSDW) are analyzed as a superposition of the 2-4QMSDW on the (001) plane and the remaining 4QMSDW. It is shown analytically that the 2-4QMSDW forms the planar vortices and antivortices with zero core polarization, so that the 12QMSDW forms the same types of vortices with additional SDW polarization in the [001] direction. These results are in good agreement with the visualization image data based on the GHF calculations.

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arXiv2019

Numerical Study of Multiple Helical Spin Density Waves and Vortex Spin Structures in Itinerant Electron System

Multiple spin density waves and related vortex-type magnetic structures in the itinerant electron system with inversion symmetry have been investigated on the basis of the Hubbard model and the generalized Hartree-Fock approximation combined with the recursion method. Possible magnetic phase diagram on the fcc lattice is presented in the space of the Coulomb interaction strength and the electron occupation number. It is found that the 2Q multiple helical spin density waves (SDW) with half-skyrmion half-antiskyrmion paired structure, the 3Q multiple helical SDW with 3 dimensional type vortex structure, the 4Q multiple SDW with partially ordered state, and a new type of 12Q multiple SDW showing both the half-skyrmion-type vortex structure and the partially ordered state can be stabilized around the Stoner instability line. The stability of their structures is explained on the basis of their electronic structures.

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arXiv2018

Multiple Helical Spin Density Waves and Magnetic Skyrmions in Itinerant Electron System

Magnetic structures and their stability of the multiple helical spin density waves (MHSDW) and related magnetic skyrmions in itinerant electron system have been investigated on the basis of both the phenomenological and microscopic theories. It is shown by using the Ginzburg-Landau (GL) theory and the Application Visualization System (AVS) that the magnetic skyrmion structures emerge as a MHSDW and can be stabilized in itinerant electron system on the fcc lattice even if there is no Dzyaloshinskii-Moriya interaction. Moreover, by using the generalized Hartree-Fock theory for the Hubbard model, the antiferromagnetic skyrmion structure found in the GL theory is shown to be stabilized on the fcc lattice in the vicinity of the half-filled electron number.

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arXiv2017

First-Principles Momentum Dependent Local Ansatz Approach to the Momentum Distribution Function in Iron-Group Transition Metals

The momentum distribution function (MDF) bands of iron-group transition metals from Sc to Cu have been investigated on the basis of the first-principles momentum dependent local ansatz wavefunction method. It is found that the MDF for $d$ electrons show a strong momentum dependence and a large deviation from the Fermi-Dirac distribution function along high-symmetry lines of the first Brillouin zone, while the $sp$ electrons behave as independent electrons. In particular, the deviation in bcc Fe (fcc Ni) is shown to be enhanced by the narrow $e_{g}$ ($t_{2g}$) bands with flat dispersion in the vicinity of the Fermi level. Mass enhancement factors (MEF) calculated from the jump on the Fermi surface are also shown to be momentum dependent. Large mass enhancements of Mn and Fe are found to be caused by spin fluctuations due to $d$ electrons, while that for Ni is mainly caused by charge fluctuations. Calculated MEF are consistent with electronic specific heat data as well as the recent angle resolved photoemission spectroscopy data.

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arXiv2016

First-Principles Momentum Dependent Local Ansatz Approach to the Ground-State Properties of Iron-Group Transition Metals

The ground-state properties of iron-group transition metals from Sc to Cu have been investigated on the basis of the first-principles momentum dependent local ansatz (MLA) theory. Correlation energy gain is found to show large values for Mn and Fe: 0.090 Ry (Mn) and 0.094 Ry (Fe). The Hund-rule coupling energies are found to be 3000 K (Fe), 1400 K (Co), and 300 K (Ni). It is sugested that these values can resolve the inconsistency in magnetic energy between the density functional theory and the first-principles dynamical coherent potential approximation theory at finite temperatures. Charge fluctuations are shown to be suppressed by the intra-orbital correlations and inter-orbital charge-charge correlations, so that they show nearly constant values from V to Fe: 1.57 (V and Cr), 1.52 (Mn), and 1.44 (Fe), which are roughly twice as large as those obtained by the $d$ band model. The amplitudes of local moments are enhanced by the intra-orbital and inter-orbital spin-spin correlations and show large values for Mn and Fe: 2.87 (Mn) and 2.58 (Fe). These values are in good agreement with the experimental values estimated from the effective Bohr magneton number and the inner core photoemission data.

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arXiv2016

First-Principles Theory of Momentum Dependent Local Ansatz Approach to Correlated Electron System

We have extended the momentum-dependent local-ansatz (MLA) wavefunction method to the first-principles version using the tight-binding LDA+U Hamiltonian for the description of correlated electrons in the real system. The MLA reduces to the Rayleigh-Schrödinger perturbation theory in the weak correlation limit, and describes quantitatively the ground state and related low-energy excitations in solids. The theory has been applied to the paramagnetic Fe. The role of electron correlations on the energy, charge fluctuations, amplitude of local moment, momentum distribution functions, as well as the mass enhancement factor in Fe has been examined as a function of Coulomb interaction strength. It is shown that the inter-orbital charge-charge correlations between $d$ electrons make a significant contribution to the correlation energy and charge fluctuations, while the intra-orbital and inter-orbital spin-spin correlations make a dominant contribution to the amplitude of local moment and the mass enhancement in Fe. Calculated partial mass enhancements are found to be 1.01, 1.01, and 3.33 for $s$, $p$, and $d$ electrons, respectively. The averaged mass enhancement 1.65 is shown to be consistent with the experimental data as well as the recent results of theoretical calculations.

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arXiv2016

First-Principles Momentum-Dependent Local Ansatz Wavefunction and Momentum Distribution Function Bands of Iron

We have developed a first-principles local ansatz wavefunction approach with momentum-dependent variational parameters on the basis of the tight-binding LDA+U Hamiltonian. The theory goes beyond the first-principles Gutzwiller approach and quantitatively describes correlated electron systems. Using the theory, we find that the momentum distribution function (MDF) bands of paramagnetic bcc Fe along high-symmetry lines show a large deviation from the Fermi-Dirac function for the $d$ electrons with $e_{g}$ symmetry and yield the momentum-dependent mass enhancement factors. The calculated average mass enhancement $m^{\ast}/m = 1.65$ is consistent with low-temperature specific heat data as well as recent angle-resolved photoemission spectroscopy (ARPES) data.

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arXiv2015

First-Principles Theory of the Momentum-Dependent Local Ansatz for Correlated Electron System

The momentum-dependent local-ansatz (MLA) wavefunction describes well correlated electrons in solids in both the weak and strong interaction regimes. In order to apply the theory to the realistic system, we have extended the MLA to the first-principles version using the tight-binding LDA+U Hamiltonian. We demonstrate for the paramagnetic Fe that the first-principles MLA can describe a reasonable correlation energy gain and suppression of charge fluctuations due to electron correlations. Furthermore, we show that the MLA yields a distinct momentum dependence of the momentum distribution, and thus improves the Gutzwiller wavefunction.

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arXiv2014

Momentum-dependent local ansatz approach to correlated electrons

The wavefunction method provides us with a useful tool to describe electron correlations in solids at the ground state. In this paper we review the recent development of the momentum-dependent local ansatz wavefunction (MLA). It is constructed by taking into account two-particle excited states projected onto the local orbitals, and the momentum-dependent amplitudes of these states are chosen as variational parameters. The MLA describes accurately correlated electron states from the weak to the intermediate Coulomb interaction regime in infinite dimensions, and works well even in the strongly correlated region by introducing a new starting wavefunction called the hybrid (HB) wavefunction. The MLA-HB is therefore shown to overcome the limitation of the original local ansatz (LA) wavefunction as well as the Gutzwiller wavefunction. In particular, the calculated quasiparticle weight vs Coulomb interaction curve is shown to be close to that obtained by the numerical renormalization group approach. It is also shown that the MLA is applicable to the first-principles Hamiltonian.

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arXiv2013

Momentum Dependent Local-Ansatz with Hybrid Wavefunction from Weak to Strong Electron Correlations

The variational theory of momentum dependent local-ansatz (MLA) has been generalized by introducing a hybrid (HB) wavefunction as a starting wavefunction, whose potential can flexibly change from the Hartree-Fock type to the alloy-analogy type by varying a weighting factor from zero to one. Numerical results based on the half-filled band Hubbard model on the hypercubic lattice in infinite dimensions show up that the new wavefunction yields the ground-state energy lower than that of the Gutzwiller wavefunction (GW) in the whole Coulomb interaction regime. Calculated double occupation number is smaller than the result of the GW in the weak Coulomb interaction regime, and remains finite in the strong regime. Furthermore, the momentum distribution shows a distinct momentum dependence, which is qualitatively different from that of the GW.

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arXiv2012

Momentum Dependent Local-Ansatz Wavefunction from Weak to Strong Electron Correlations

Momentum dependent local-ansatz (MLA) wavefunction describes accurately electron correlations from the weak to intermediate Coulomb interaction regimes. We point out that the MLA can describe the correlations from the weak to strong Coulomb interaction regimes by modifying the starting wavefunction from the Hartree-Fock (HF) type to an alloy-analogy (AA) type wavefunction. Numerical results based on the half-filled band Hubbard model on the hypercubic lattice in infinite dimensions show up that the new wavefunction yields the ground-state energy lower than the Gutzwiller wavefunction (GW) in the whole Coulomb interaction regime. Calculated double occupation number is smaller than the result of the GW in the metallic regime, and is finite in the insulator regime. Furthermore, the momentum distribution shows a distinct momentum-dependence in both the metallic and insulator regions, which are qualitatively different from those of the GW.

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arXiv2012

Nonlocal Excitations and 1/8 Singularity in Cuprates

Momentum-dependent excitation spectra of the two-dimensional Hubbard model on the square lattice have been investigated at zero temperature on the basis of the full self-consistent projection operator method in order to clarify nonlocal effects of electron correlations on the spectra. It is found that intersite antiferromagnetic correlations cause shadow bands and enhance the Mott-Hubbard splittings near the half-filling. Furthermore nonlocal excitations are shown to move the critical doping concentration $δ^{\ast}_{h}$, at which the singular quasiparticle peak is located just on the Fermi level, from $δ^{\ast}_{h}=0.153$ (the single-site value) to $δ^{\ast}_{h}=0.123$. The latter suggests the occurance of an instability such as the stripe at $δ^{\ast}_{h}=1/8$.

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arXiv2011

Momentum Dependent Local-Ansatz Approach to Correlated Electron Systems: Non Half-Filled Case

Momentum dependent local-ansatz wavefunction approach (MLA) to the correlated electron systems in solids has been further developed to solve best a self-consistent equation for variational parameters at non half-filling. With use of the improved variational scheme we performed the numerical calculations for the non-half-filled band Hubbard model on the hypercubic lattice in infinite dimensions. We verified that the self-consistent scheme significantly improves the correlation energy and the momentum distribution as compared with the original scheme in the MLA. We also demonstrate that the theory improves the standard variational methods such as the Local-Ansatz approach (LA) and the Gutzwiller wavefunction approach (GA); the ground-state energy in the MLA is lower than those of the LA and the GA in the weak and intermediate Coulomb interaction regimes. The double occupation number is shown to be suppressed as compared with the LA. Calculated momentum distribution functions show a distinct momentum dependence, which is qualitatively different from those of the LA and the GA.

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arXiv2011

Quantitative Aspects of the Dynamical CPA in Harmonic Approximation

Magnetic and electronic properties of the Hubbard model on the Bethe and fcc lattices in infinite dimensions have been investigated numerically on the basis of the dynamical coherent potential approximation (CPA) theory combined with the harmonic approximation (HA) in order to clarify the quantitative aspects of the theory. It is shown that the dynamical CPA+HA reproduces well the sublattice magnetization, the magnetizations, susceptibilities, and the Néel temperatures ($T_{\rm N}$) as well as the Curie temperatures calculated by the Quantum Monte-Carlo (QMC) method. The critical Coulomb interactions ($U_{\rm c}$) for the metal-insulator (MI) transition are also shown to agree with the QMC results above $T_{\rm N}$. Below $T_{\rm N}$, $U_{\rm c}$ deviate from the QMC values by about 30% at low temperature regime. These results indicate that the dynamical CPA+HA is applicable to the quantitative description of the magnetic properties in high dimensional systems, but one needs to take into account higher-order dynamical corrections in order to describe the MI transition quantitatively at low temperatures.

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