arXiv subjects

J. Otsuki

Publications and source records attributed to J. Otsuki.

11 recordsLinked to original sources

arXiv2022

Compressed Sensing of Compton Profiles for Fermi Surface Reconstruction: Concept and Implementation

Compton scattering is a well-established technique that can provide detailed information about electronic states in solids. Making use of the principle of tomography, it is possible to determine the Fermi surface from sets of Compton-scattering data with different scattering axes. Practical applications, however, are limited due to long acquisition time required for measuring along enough number of scattering directions. Here, we propose to overcome this difficulty using compressed sensing. Taking advantage of a hidden sparsity in the momentum distribution, we are able to reconstruct the three-dimensional momentum distribution of bcc-Li, and identify the Fermi surface with as little as 14 directions of scattering data with unprecedented accuracy. This compressed-sensing approach will permit further wider applications of the Compton scattering experiments.

cond-mat.mtrl-sci↗

arXiv2022

Multipolar ordering from dynamical mean field theory with application to CeB6

Magnetic and multipolar ordering in f electron systems takes place at low temperatures of order 1--10 Kelvin. Combinations of first-principles with many-body calculations for such low-energy properties of correlated materials are challenging problems. We address multipolar ordering in f electron systems based on the dynamical mean-field theory (DMFT) combined with density functional theory. We derive the momentum-dependent multipolar susceptibilities and interactions in two ways: by solving the Bethe-Salpeter (BS) equation of the two-particle Green's function and by using a recently developed approximate strong-coupling formula. We apply the formalism to the prototypical example of multipolar ordering in CeB6 using the Hubbard-I solver, and demonstrate that the experimental quadrupole transition is correctly reproduced. The results by the approximate formula show good agreement with those by the BS equation. This first-principles formalism for multipolar ordering based on DMFT has applications which are beyond the reach of the traditional RKKY formula. In particular, more itinerant electron systems including 5f, 4d and 5d electrons can be addressed.

cond-mat.str-el↗

arXiv2020

Spectral properties of heterostructures containing half-metallic ferromagnets in the presence of local many-body correlations

In this work, we investigate models for bulk, bi- and multilayers containing half-metallic ferromagnets (HMFs), at zero and at finite temperature, in order to elucidate the effects of strong electronic correlations on the spectral properties (density of states). Our focus is on the evolution of the finite-temperature many-body induced tails in the half-metallic gap. To this end, the dynamical mean-field theory (DMFT) is employed. For the bulk, a Bethe lattice model is solved using a matrix product states based impurity solver at zero temperature and a continuous-time quantum Monte Carlo (CT-QMC) solver at finite temperature. We demonstrate numerically, in agreement with the analytical result, that the tails vanish at the Fermi level at zero temperature. In order to study multilayers, taken to be square lattices within the layers, we use the real-space DMFT extension with the CT-QMC impurity solver. For bilayers formed by the HMF with a band or correlated insulator, we find that charge fluctuations between the layers enhance the finite temperature tails. In addition, in the presence of inter-layer hopping, a coherent quasiparticle peak forms in the otherwise correlated insulator. In the multilayer heterostructure setup, we find that by suitably choosing the model parameters, the tails at the HMF/Mott insulator interface can be reduced significantly, and that a high spin polarization is conceivable, even in the presence of long-ranged electrostatic interactions.

cond-mat.str-el↗

arXiv2017

Conservation in two-particle self-consistent extensions of dynamical-mean-field-theory

Extensions of dynamical-mean-field-theory (DMFT) make use of quantum impurity models as non-perturbative and exactly solvable reference systems which are essential to treat the strong electronic correlations. Through the introduction of retarded interactions on the impurity, these approximations can be made two-particle self-consistent. This is of interest for the Hubbard model, because it allows to suppress the antiferromagnetic phase transition in two-dimensions in accordance with the Mermin-Wagner theorem, and to include the effects of bosonic fluctuations. For a physically sound description of the latter, the approximation should be conserving. In this paper we show that the mutual requirements of two-particle self-consistency and conservation lead to fundamental problems. For an approximation that is two-particle self-consistent in the charge- and longitudinal spin channel, the double occupancy of the lattice and the impurity are no longer consistent when computed from single-particle properties. For the case of self-consistency in the charge- and longitudinal as well as transversal spin channels, these requirements are even mutually exclusive so that no conserving approximation can exist. We illustrate these findings for a two-particle self-consistent and conserving DMFT approximation.

cond-mat.str-el↗

arXiv2012

Scaling Between Periodic Anderson and Kondo Lattice Models

Continuous-Time Quantum Monte Carlo (CT-QMC) method combined with Dynamical Mean Field Theory (DMFT) is used to calculate both Periodic Anderson Model (PAM) and Kondo Lattice Model (KLM). Different parameter sets of both models are connected by the Schrieffer-Wolff transformation. For degeneracy N=2, a special particle-hole symmetric case of PAM at half filling which always fixes one electron per impurity site is compared with the results of the KLM. We find a good mapping between PAM and KLM in the limit of large on-site Hubbard interaction U for different properties like self-energy, quasiparticle residue and susceptibility. This allows us to extract quasiparticle mass renormalizations for the f electrons directly from KLM. The method is further applied to higher degenerate case and to realsitic heavy fermion system CeRhIn5 in which the estimate of the Sommerfeld coefficient is proven to be close to the experimental value.

cond-mat.str-el↗

arXiv2010

Effect of Disorder on Fermi surface in Heavy Electron Systems

The Kondo lattice model with substitutional disorder is studied with attention to the size of the Fermi surface and the associated Dingle temperature. The model serves for understanding heavy-fermion Ce compounds alloyed with La according to substitution Ce{x}La{1-x}. The Fermi surface is identified from the steepest change of the momentum distribution of conduction electrons, and is derived at low enough temperature by the dynamical mean-field theory (DMFT) combined with the coherent potential approximation (CPA). The Fermi surface without magnetic field increases in size with decreasing x from x=1 (Ce end), and disappears at such x that gives the same number of localized spins as that of conduction electrons. From the opposite limit of x=0 (La end), the Fermi surface broadens quickly as x increases, but stays at the same position as that of the La end. With increasing magnetic field, a metamagnetic transition occurs, and the Fermi surface above the critical field changes continuously across the whole range of x. The Dingle temperature takes a maximum around x=0.5. Implication of the results to experimental observation is discussed.

cond-mat.str-el↗

arXiv2007

Continuous-Time Quantum Monte Carlo Method for the Coqblin-Schrieffer Model

An impurity solver based on a continuous-time quantum Monte Carlo method is developed for the Coqblin-Schrieffer model. The Monte Carlo simulation does not encounter a sign problem for antiferromagnetic interactions, and accurately reproduces the Kondo effect. Our algorithm can deal with an arbitrary number N of local degrees of freedom, becomes more efficient for larger values of N, and is hence suitable for models with orbital degeneracy. The dynamical susceptibility and the impurity t-matrix are derived with the aid of the Padé approximation for various values of N, and good agreement is found with other methods and available exact results. We point out that the Korringa-Shiba relation needs correction for a finite value of the exchange interaction.

cond-mat.str-el↗

arXiv2006

The de Haas-van Alphen effect in Kondo systems with crystalline electric field

The effective mass probed by the de Haas-van Alphen oscillations is studied for a model Ce system under magnetic field higher than the Kondo energy. In the mean-field theory, the mass enhancement per Ce ion in the periodic system is identical with that in the dilute system. With decreasing magnetic field, the effective mass tends to diverge corresponding to a formation of the Kondo ground state. The effective mass can be very different between up and down spins depending on the nature of the 4f wave functions.

cond-mat.str-el↗

arXiv2006

Extension of the Non-Crossing Approximation for the Anderson Model with Finite Coulomb Repulsion

The non-crossing approximation (NCA) is generalized for the Anderson model with finite Coulomb repulsion U. Resummation of infinite number of terms is performed so as to incorporate all leading contributions in the limit of large degeneracy of the local states. With negligible weight of the doubly occupied local states in equilibrium, the extension is achieved through simple modifications of the lowest order formulae. The single-particle excitation spectrum is calculated with almost the same computational effort as in the original NCA. The present scheme reproduces the scaling behavior of the Kondo resonance in the density of states, and gives reasonable description of thermodynamics of the finite-U Anderson model over a wide range of temperature.

cond-mat.str-el↗

arXiv2005

Self-Consistent Perturbation Theory for Thermodynamics of Magnetic Impurity Systems

Integral equations for thermodynamic quantities are derived in the framework of the non-crossing approximation (NCA). Entropy and specific heat of 4f contribution are calculated without numerical differentiations of thermodynamic potential. The formulation is applied to systems such as PrFe4P12 with singlet-triplet crystalline electric field (CEF) levels.

cond-mat.str-el↗

arXiv2005

Hybridization effects and multipole orders in Pr skutterudites

Theoretical account is given of 4f-electron dynamics and multipole orders in Pr skutterudites with particular attention to (i) mechanism of the crystalline electric field (CEF) splitting leading to a pseudo-quartet ground state;(ii) Kondo effect due to exchange interactions involving the pseudo-quartet;(iii) multipole orders in the lattice of the pseudo-quartet in magnetic field.Competition between the point-charge interaction andhybridization between 4f and conduction electrons is identified as the key for controlling the CEF splitting. It is found that one of two pseudo-spins forming the pseudo-quartet has a ferromagnetic exchange, while the other has an antiferromagnetic exchange with conduction electrons. The Kondo effect is clearly seen in the resistivity calculated by the NCA, provided the low-lying triplet above the singlet is mainly composed of the $Γ_4$-type wave functions.If the weight of the $Γ_5$-type is large in the triplet, the Kondo effect does not appear.This difference caused by the nature of the triplet explains the presence of the Kondo effect inPrFe$_4$P$_{12}$, and its absence in PrOs$_4$Sb$_{12}$.By taking the minimal model with antiferro-quadrupole (AFQ) and ferro-type intersite interactions for dipoles and octupoles between nearest-neighbors,the mean-field theory reproduces the overall feature of the multiple ordered phases in PrFe$_4$P$_{12}$. The AFQ order with the $Γ_3$-type symmetry is found to be stable only as a mixture of $O_2^0$ and $O_2^2$ components.

cond-mat.str-el↗