arXiv subjects

Hiroshi Shinaoka

Publications and source records attributed to Hiroshi Shinaoka.

At least 73 records · Page 4Linked to original sources

arXiv2015

Charge-spin-orbital Fluctuations in Mixed Valence Spinels: Comparative Study of AlV2O4 and LiV2O4

Mixed valence spinels provide a fertile playground for the interplay between charge, spin, and orbital degrees of freedom in strongly correlated electrons on a geometrically frustrated lattice. Among them, AlV$_2$O$_4$ and LiV$_2$O$_4$ exhibit contrasting and puzzling behavior: self-organization of seven-site clusters and heavy fermion behavior. We theoretically perform a comparative study of charge-spin-orbital fluctuations in these two compounds, on the basis of the multiband Hubbard models constructed by using the maximally-localized Wannier functions obtained from the ab initio band calculations. Performing the eigenmode analysis of the generalized susceptibility, we find that, in AlV$_2$O$_4$, the relevant fluctuation appears in the charge sector in $σ$-bonding type orbitals. In contrast, in LiV$_2$O$_4$, optical-type spin fluctuations in the $a_{\rm 1g}$ orbital are enhanced at an incommensurate wave number at low temperature. Implications from the comparative study are discussed for the contrasting behavior, including the metal-insulator transition under pressure in LiV$_2$O$_4$.

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arXiv2015

Phase diagram of pyrochlore iridates: all-in-all-out magnetic ordering and non-Fermi liquid properties

We study the prototype 5d pyrochlore iridate Y2Ir2O7 from first principles using the local density approximation and dynamical mean-field theory (LDA+DMFT). We map out the phase diagram in the space of temperature, onsite Coulomb repulsion U, and filling. Consistent with experiments, we find that an all-in-all-out ordered insulating phase is stable for realistic values of U. The trigonal crystal field enhances the magnetic moments of the jeff=1/2 doublet, and strong inter-band correlations are induced by the Coulomb interaction, which indicates that a three-band description is important. We demonstrate a substantial band narrowing in the paramagnetic metallic phase and non-Fermi liquid behavior in the electron/hole doped system originating from long-lived quasi-spin moments induced by nearly flat bands.

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arXiv2015

Negative sign problem in continuous-time quantum Monte Carlo: optimal choice of single-particle basis for impurity problems

The negative sign problem in quantum Monte Carlo (QMC) simulations of cluster impurity problems is the major bottleneck in cluster dynamical mean field calculations. In this paper we systematically investigate the dependence of the sign problem on the single-particle basis. We explore both the hybridization-expansion and the interaction-expansion variants of continuous-time QMC for three-site and four-site impurity models with baths that are diagonal in the orbital degrees of freedom. We find that the sign problem in these models can be substantially reduced by using a non-trivial single-particle basis. Such bases can be generated by diagonalizing a subset of the intracluster hoppings.

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arXiv2015

Fate of the Kondo Effect and Impurity Quantum Phase Transitions Through the Lens of Fidelity Susceptibility

The Kondo effect is an ubiquitous phenomenon appearing at low temperature in quantum confined systems coupled to a continuous bath. Efforts in understanding and controlling it have triggered important developments across several disciplines of condensed matter physics. A recurring pattern in these studies is that the suppression of the Kondo effect often results in intriguing physical phenomena such as impurity quantum phase transitions or non-Fermi-liquid behavior. We show that the fidelity susceptibility is a sensitive indicator for such phenomena because it quantifies the sensitivity of the system's state with respect to its coupling to the bath. We demonstrate the power of fidelity susceptibility approach by using it to identify the crossover and quantum phase transitions in the one and two impurity Anderson models.

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arXiv2015

Analysis of Charge-spin-orbital Fluctuations by Ab Initio Calculation and Random Phase Approximation: Application to Non-coplanar Antiferromagnet Cd2Os2O7

We present a systematic analysis on the basis of ab initio calculations and many-body perturbation theory for clarifying the dominant fluctuation in complex charge-spin-orbital coupled systems. For a tight-binding multiband model obtained from the maximally-localized Wannier function analysis of the band structure by the local density approximation, we take into account electron correlations at the level of random phase approximation. To identify the dominant fluctuation, we carry out the eigenmode analysis of the generalized susceptibility that includes all the multiple degrees of freedom: charge, spin, and orbital. We apply this method to the paramagnetic metallic phase of a pyrochlore oxide Cd$_2$Os$_2$O$_7$, which shows a metal-insulator transition accompanied by a peculiar noncoplanar antiferromagnetic order of all-in all-out type. We find that the corresponding spin fluctuation is dominantly enhanced by the on-site Coulomb repulsions in the presence of strong spin-orbit coupling and trigonal crystal field splitting. Our results indicate that the combined method offers an effective tool for the systematic analysis of potential instabilities in strongly correlated electron materials.

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arXiv2015

Accuracy of downfolding based on the constrained random phase approximation

We study the reliability of the constrained random phase approximation (cRPA) method for the calculation of low-energy effective Hamiltonians by considering multi-orbital lattice models with one strongly correlated "target" band and two weakly correlated "screening" bands. The full multi-orbital system and the effective model are solved within dynamical mean field theory (DMFT) in a consistent way. By comparing the quasi-particle weights for the correlated bands, we examine how accurately the effective model describes the low-energy properties of the multi-band system. We show that the violation of the Pauli principle in the cRPA method leads to overscreening effects when the inter-orbital interaction is small. This problem can be overcome by using a variant of the cRPA method which restores the Pauli principle.

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arXiv2014

Effect of magnetoelastic coupling on spin-glass behavior in Heisenberg pyrochlore antiferromagnets with bond disorder

Motivated by puzzling aspects of spin-glass behavior reported in frustrated magnetic materials, we theoretically investigate effects of magnetoelastic coupling in geometrically frustrated classical spin models. In particular, we consider bond-disordered Heisenberg antiferromagnets on a pyrochlore lattice coupled to local lattice distortions. By integrating out the lattice degree of freedom, we derive an effective spin-only model, the bilinear-biquadratic model with bond disorder, which is analyzed by classical Monte Carlo simulations. First, we discuss the phase diagrams as well as thermodynamic and magnetic properties. We show that the spin-glass transition temperature is largely enhanced by the spin-lattice coupling $b$ in the weakly disordered regime. This enhancement is ascribed to the suppression of thermal fluctuations in semidiscrete degenerate manifold formed in the presence of the spin-lattice coupling. We also find that, as increasing the strength of disorder, the system shows a concomitant transition of the nematic order and spin glass at a temperature determined by $b$, being almost independent of bond disorder. Although further-neighbor exchange interactions originating in the cooperative lattice distortions result in the spin-lattice order in the weakly disordered regime, the concomitant transition remains robust. We investigate the nature of the concomitant transition by analyzing the hysteresis of the magnetic susceptibility, the nonlinear susceptibility, and the specific heat. Furthermore, we discuss linear and nonlinear magnetic susceptibilities in the high-temperature paramagnetic phase as well as single-spin flip dynamics in the nematic phase. All these results are discussed in comparison with experiments for typical pyrochlore magnets, such as Y2Mo2O7 and ZnCr2O4.

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arXiv2014

Hybridization expansion Monte Carlo simulation of multi-orbital quantum impurity problems: matrix product formalism and improved Monte Carlo sampling

We explore two complementary modifications of the hybridization-expansion continuous-time Monte Carlo method, aiming at large multi-orbital quantum impurity problems. One idea is to compute the imaginary-time propagation using a matrix product states representation. We show that bond dimensions considerably smaller than the dimension of the Hilbert space are sufficient to obtain accurate results, and that this approach scales polynomially, rather than exponentially with the number of orbitals. Based on scaling analyses, we conclude that a matrix product state implementation will outperform the exact-diagonalization based method for quantum impurity problems with more than 12 orbitals. The second idea is an improved Monte Carlo sampling scheme which is applicable to all variants of the hybridization expansion method. We show that this so-called sliding window sampling scheme speeds up the simulation by at least an order of magnitude for a broad range of model parameters, with the largest improvements at low temperature.

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arXiv2013

Spin-orbital frustration in pyrochlores A2Mo2O7

Electronic and magnetic properties of molybdenum pyrochlores A2Mo2O7 are studied by the fully relativistic density-functional theory plus on-site repulsion (U) method, with focusing on the spin-glass insulating material Y2Mo2O7. We find that the system exhibits peculiar competition in energy between different magnetic states in the large-U insulating region. The magnetic competition cannot be explained by the conventional picture based on the geometrical frustration of isotropic Heisenberg antiferromagnetic exchange interactions. Through an analysis by using a generalized spin model, we find that the effective spin interactions are distinct from the simple Heisenberg form and strongly anisotropic in spin space. We also reveal that they give rise to keen competition between antiferromagnetic and ferromagnetic states. The complex form of the magnetic interactions indicates a crucial role of the orbital degree of freedom. Analyzing a three-orbital Hubbard model, we clarify that the magnetic competition is tightly connected with orbital frustration in the 4d2 electronic configuration through the spin-orbital interplay. The results challenge the conventional picture of the spin-glass behavior that attributes the origin to the geometrical frustration of purely antiferromagnetic exchange interactions.

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arXiv2012

Noncollinear magnetism and spin-orbit coupling in 5d pyrochlore oxide Cd2Os2O7

We investigated the electronic and magnetic properties of the pyrochlore oxide Cd$_2$Os$_2$O$_7$ using the density-functional theory plus on-site repulsion ($U$) method, and depict the ground-state phase diagram with respect to $U$. We conclude that the all-in/all-out non-collinear magnetic order is stable in a wide range of $U$. We also show that the easy-axis anisotropy arising from the spin-orbit (SO) coupling plays a significant role in stabilizing the all-in/all-out magnetic order. A \textit{pseudo gap} was observed near the transition between the antiferromagnetic metallic and insulating phases. Finally, we discuss possible origins of the peculiar low-temperature($T$) properties observed in experiments.

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arXiv2012

Mott Transition and Phase Diagram of $κ$-(BEDT-TTF)2Cu(NCS)2 Studied by Two-Dimensional Model Derived from Ab initio Method

We present an ab initio analysis for the ground-state properties of a correlated organic compound $κ$-(BEDT-TTF)2Cu(NCS)2. First, we derive an effective two-dimensional low-energy model from first principles, having short-ranged transfers and short-ranged Coulomb and exchange interactions. Then, we perform many-variable variational Monte Carlo calculations for this model and draw a ground-state phase diagram as functions of scaling parameters for the onsite and off-site interactions. The phase diagram consists of three phases; a paramagnetic metallic phase, an antiferromagnetic (Mott) insulating phase, and a charge-ordered insulating phase. In the phase diagram, the parameters for the real compound are close to the first-order Mott transition, being consistent with experiments. We show that the off-site Coulomb and exchange interactions affect the phase boundary; (i) they appreciably stabilize the metallic state against the Mott insulating phase and (ii) enhance charge fluctuations in a wide parameter region in the metallic phase. We observe arc-like structure in Fermi surface around the region where the charge fluctuations are enhanced. Possible relevance of the charge fluctuations to the experimentally observed dielectric anomaly in the $κ$-BEDT-TTF family compounds is also pointed out.

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arXiv2011

Extended loop algorithm for pyrochlore Heisenberg spin models with spin-ice type degeneracy: application to spin-glass transition in antiferromagnets coupled to local lattice distortions

For Ising spin models which bear the spin-ice type macroscopic (quasi-)degeneracy, conventional classical Monte Carlo (MC) simulation using single spin flips suffers from dynamical freezing at low temperatures ($T$). A similar difficulty is seen also in a family of Heisenberg spin models with easy-axis anisotropy or biquadratic interactions. In the Ising case, the difficulty is avoided by introducing a non-local update based on the loop algorithm. We present an extension of the loop algorithm to the Heisenberg case. As an example of its application, we review our recent study on spin-glass (SG) transition in a bond-disordered Heisenberg antiferromagnet coupled to local lattice distortions.

cond-mat.stat-mech↗

arXiv2011

Critical property of spin-glass transition in a bond-disordered classical antiferromagnetic Heisenberg model with a biquadratic interaction

Motivated by puzzling spin-glass behaviors observed in many pyrochlore-based magnets, effects of magnetoelastic coupling to local lattice distortions were recently studied by the authors for a bond-disordered antiferromagnet on a pyrochlore lattice [Phys. Rev. Lett. 107, 047204 (2011)]. Here, we extend the analyses with focusing on the critical property of the spin-glass transition which occurs concomitantly with a nematic transition. Finite-size scaling analyses are performed up to a larger system size with 8192 spins to estimate the transition temperature and critical exponents. The exponents are compared with those in the absence of the magnetoelastic coupling and with those for the canonical spin-glass systems. We also discuss the temperature dependence of the specific heat in comparison with that in canonical spin-glass systems as well as an experimental result.

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arXiv2011

Loop algorithm for classical antiferromagnetic Heisenberg models with biquadratic interactions

Monte Carlo simulation using the standard single-spin flip algorithm often fails to sample over the entire configuration space at low temperatures for frustrated spin systems. A typical example is a class of spin-ice type Ising models. In this case, the difficulty can be avoided by introducing a global-flip algorithm, the loop algorithm. Similar difficulty is encountered in O(3) Heisenberg models in the presence of biquadratic interaction. The loop algorithm, however, is not straightforwardly applied to this case, since the system does not have a priori spin-anisotropy axis for constructing the loops. We propose an extension of the loop algorithm to the bilinear-biquadratic models. The efficiency is tested for three different ways to flip spins on a loop in Monte Carlo simulation. We show that the most efficient method depends on the strength of the biquadratic interaction.

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arXiv2011

Spin-glass transition in bond-disordered Heisenberg antiferromagnets coupled with local lattice distortions on a pyrochlore lattice

Motivated by puzzling characteristics of spin-glass transitions widely observed in pyrochlore-based frustrated materials, we investigate effects of coupling to local lattice distortions in a bond-disordered antiferromagnet on the pyrochlore lattice by extensive Monte Carlo simulations. We show that the spin-glass transition temperature $\TSG$ is largely enhanced by the spin-lattice coupling, and furthermore, becomes almost independent of $Δ$ in a wide range of the disorder strength $Δ$. The critical property of the spin glass transition is indistinguishable from that of the canonical Heisenberg spin glass in the entire range of $Δ$. These peculiar behaviors are ascribed to a modification of the degenerate manifold from continuous to semidiscrete one by the spin-lattice coupling.

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arXiv2010

Theory of Electron Transport near Anderson-Mott Transitions

We present a theory of the DC electron transport in insulators near Anderson-Mott transitions under the influence of coexisting electron correlation and randomness. At sufficiently low temperatures, the DC electron transport in Anderson-Mott insulators is determined by the single-particle density of states (DOS) near the Fermi energy. Anderson insulators, caused by randomness, are characterized by a nonzero DOS at the Fermi energy. However, recently, the authors proposed that coexisting randomness and short-ranged interaction in insulators open a soft Hubbard gap in the DOS, and the DOS vanishes only at the Fermi energy. Based on the picture of the soft Hubbard gap, we derive a formula for the critical behavior for the temperature dependence of the DC resistivity. Comparisons of the present theory with experimental results of electrostatic carrier doping into an organic conductor kappa-(BEDT-TTF)_2Cu[N(CN)_2]Br demonstrate the evidence for the present soft-Hubbard scaling.

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arXiv2010

Loop algorithm for classical Heisenberg models with spin-ice type degeneracy

In many frustrated Ising models, a single-spin flip dynamics is frozen out at low temperatures compared to the dominant interaction energy scale because of the discrete "multiple valley" structure of degenerate ground-state manifold. This makes it difficult to study low-temperature physics of these frustrated systems by using Monte Carlo simulation with the standard single-spin flip algorithm. A typical example is the so-called spin ice model, frustrated ferromagnets on the pyrochlore lattice. The difficulty can be avoided by a global-flip algorithm, the loop algorithm, that enables to sample over the entire discrete manifold and to investigate low-temperature properties. We extend the loop algorithm to Heisenberg spin systems with strong easy-axis anisotropy in which the ground-state manifold is continuous but still retains the spin-ice type degeneracy. We examine different ways of loop flips and compare their efficiency. The extended loop algorithm is applied to the following two models, a Heisenberg antiferromagnet with easy-axis anisotropy along the z axis, and a Heisenberg spin ice model with the local <111> easy-axis anisotropy. For both models, we demonstrate high efficiency of our loop algorithm by revealing the low-temperature properties which were hard to access by the standard single-spin flip algorithm. For the former model, we examine the possibility of order-from-disorder and critically check its absence. For the latter model, we elucidate a gas-liquid-solid transition, namely, crossover or phase transition among paramagnet, spin-ice liquid, and ferromagnetically-ordered ice-rule state.

cond-mat.stat-mech↗

arXiv2010

Electronic and magnetic properties of metallic phases under coexisting short-range interaction and diagonal disorder

We study a three-dimensional Anderson-Hubbard model under the coexistence of short-range interaction and diagonal disorder within the Hartree-Fock approximation. We show that the density of states at the Fermi energy is suppressed in the metallic phases near the metal-insulator transition as a proximity effect of the soft Hubbard gap in the insulating phases. The transition to the insulator is characterized by a vanishing DOS in contrast to formation of a quasiparticle peak at the Fermi energy obtained by the dynamical mean field theory in pure systems. Furthermore, we show that there exist frozen spin moments in the paramagnetic metal.

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