arXiv subjects

Seiji Yunoki

Publications and source records attributed to Seiji Yunoki.

At least 145 records · Page 8Linked to original sources

arXiv2015

Spin-orbit-induced exotic insulators in a three-orbital Hubbard model with $(t_{2g})^5$ electrons

On the basis of the multi-orbital dynamical mean field theory, a three-orbital Hubbard model with a relativistic spin-orbit coupling (SOC) is studied at five electrons per site. The numerical calculations are performed by employing the continuous-time quantum Monte Carlo (CTQMC) method based on the strong coupling expansion. We find that appropriately choosing bases, i.e., the maximally spin-orbit-entangled bases, drastically improve the sign problem in the CTQMC calculations, which enables us to treat exactly the full Hund's coupling and pair hopping terms. This improvement is also essential to reach at low temperatures for a large SOC region where the SOC most significantly affects the electronic structure. We show that a metal-insulator transition is induced by the SOC for fixed Coulomb interactions. The insulating state for smaller Coulomb interactions is antiferromagnetically ordered with the local effective total angular momentum $j=1/2$, in which the $j=1/2$ based band is essentially half-filled while the $j=3/2$ based bands are completely occupied. More interestingly, for larger Coulomb interactions, we find that an excitonic insulating state emerges, where the condensation of an electron-hole pair in the $j=1/2$ and $j=3/2$ based bands occurs. The origin of the excitonic insulator as well as the experimental implication is discussed.

cond-mat.str-el↗

arXiv2014

0-$π$ transition driven by magnetic proximity effect in a Josephson junction

We theoretically study the Josephson effect in a superconductor/normal metal/superconductor ({\it S}/{\it N}/{\it S}) Josephson junction composed of $s$-wave {\it S}s with {\it N} which is sandwiched by two ferromagnetic insulators ({\it F}s), forming a spin valve, in the vertical direction of the junction. We show that the 0-$π$ transition of the Josephson critical current occurs with increasing the thickness of {\it N} along the junction. This transition is due to the magnetic proximity effect (MPE) which induces ferromagnetic magnetization in the {\it N}. Moreover, we find that, even for fixed thickness of {\it N}, the proposed Josephson junction with the spin valve can be switched from $π$ to 0 states and vice versa by varying the magnetization configuration (parallel or antiparallel) of two {\it F}s. We also examine the effect of spin-orbit scattering on the Josephson critical current and argue that the 0-$π$ transition found here can be experimentally observed within the current nanofabrication techniques, thus indicating a promising potential of this junction as a 0-$π$ switching device operated reversibly with varying the magnetic configuration in the spin valve by, e.g., applying an external magnetic field. %with the magnetization configuration in the spin valve. Our results not only provide possible applications in superconducting electronics but also suggest the importance of a fundamental concept of MPE in nanostructures of multilayer {\it N}/{\it F} systems.

cond-mat.supr-con↗

arXiv2014

Block Lanczos density-matrix renormalization group method for general Anderson impurity models: Application to magnetic impurity problems in graphene

We introduce a block Lanczos (BL) recursive technique to construct quasi-one-dimensional models, suitable for density-matrix renormalization group (DMRG) calculations, from single- as well as multiple-impurity Anderson models in any spatial dimensions. This new scheme, named BL-DMRG method, allows us to calculate not only local but also spatially dependent static and dynamical quantities of the ground state for general Anderson impurity models without losing elaborate geometrical information of the lattice. We show that the BL-DMRG method can be easily extended to treat a multi-orbital Anderson impurity model. We also show that the symmetry adapted BL bases can be utilized, when it is appropriate, to reduce the computational cost. As a demonstration, we apply the BL-DMRG method to three different models for graphene: (i) a single adatom on the honeycomb lattice, (ii) a substitutional impurity in the honeycomb lattice, and (iii) an effective model for a single carbon vacancy in graphene. Our analysis reveals that, for the particle-hole symmetric case at half filling of electron density, the ground state of model (i) behaves as an isolated magnetic impurity with no Kondo screening while the ground state of the other two models forms a spin singlet state. We also calculate the real-space dependence of the spin-spin correlation functions between the impurity site and the conduction sites for these three models. Our results clearly show that, reflecting the presence of absence of unscreened magnetic moment at the impurity site, the spin-spin correlation functions decay as $r^{-3}$, differently from the non-interacting limit ($r^{-2}$), for model (i) and as $ r^{-4}$, exactly the same as the non-interacting limit, for models (ii) and (iii) in the asymptotic $r$, where $r$ is the distance between the impurity site and the conduction site.

cond-mat.str-el↗

arXiv2014

Density-matrix renormalization group study of third harmonic generation in one-dimensional Mott insulator coupled with phonon

We examine the third-order non-linear optical response of a one-dimensional Mott insulator coupled with phonons. The Mott insulator is described by an extended Hubbard-Holstein model. The third harmonic generation (THG) of the model is calculated by dynamical density-matrix renormalization group. We find that the electron-phonon interaction enhances the intensity of THG if the on-site Coulomb interaction is comparable to the band width, but the enhancement is small for a realistic parameter value of a typical Mott insulator Sr$_2$CuO$_3$. The low-energy spin excitation does not contribute to the optical response if the electron-phonon coupling is neglected. We find that the THG spectrum can detect the spin excitations even for no electron-phonon coupling. The introduction of the electron-phonon coupling leads to a slight increase of low-energy weight in THG without peak structure through phonon-assisted spin excitation. To fully understand the phonon-assisted spin excitation, we additionally calculate the linear susceptibility of a doped Hubbard-Holstein model, showing a spectral distribution different from that at half filling.

cond-mat.str-el↗

arXiv2014

Unexpectedly high pressure for molecular dissociation in liquid hydrogen by a reliable electronic simulation

The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular dynamics based on the quantum Monte Carlo method, which can describe accurately the electronic correlation and treat a large number of hydrogen atoms, allowing a realistic and reliable prediction of thermodynamic roperties. We find that the molecular liquid phase is unexpectedly stable and the transition towards a fully atomic liquid phase occurs at much higher pressure than previously believed. The old standing problem of low temperature atomization is, therefore, still far from experimental reach.

physics.chem-ph↗

arXiv2014

Theoretical study of insulating mechanism in multi-orbital Hubbard models with a large spin-orbit coupling: Slater versus Mott scenario in Sr$_2$IrO$_4$

To examine the insulating mechanism of 5$d$ transition metal oxide Sr$_2$IrO$_4$, we study the ground state properties of a three-orbital Hubbard model with a large relativistic spin-orbit coupling on a square lattice. Using a variational Monte Carlo method, we find that the insulating state appearing in the ground state phase diagram for one hole per site varies from a weakly correlated to a strongly correlated antiferromagnetic (AF) state with increasing Coulomb interactions. This crossover is characterized by the different energy gain mechanisms of the AF insulating state, i.e., from an interaction-energy driven Slater-type insulator to a band-energy driven Mott-type insulator with increasing Coulomb interactions. Our calculations reveal that Sr$_2$IrO$_4$ is a "moderately correlated" AF insulator located in the intermediate coupling region between a Slater-type and a Mott-type insulators.

cond-mat.str-el↗

arXiv2013

Rock-salt SnS and SnSe: Native Topological Crystalline Insulators

Unlike time-reversal topological insulators, surface metallic states with Dirac cone dispersion in the recently discovered topological crystalline insulators (TCIs) are protected by crystal symmetry. To date, TCI behaviors have been observed in SnTe and the related alloys Pb$_{1-x}$Sn$_{x}$Se/Te, which incorporate heavy elements with large spin-orbit coupling (SOC). Here, by combining first-principles and {\it ab initio} tight-binding calculations, we report the formation of a TCI in the relatively lighter rock-salt SnS and SnSe. This TCI is characterized by an even number of Dirac cones at the high-symmetry (001), (110) and (111) surfaces, which are protected by the reflection symmetry with respect to the ($\bar{1}$10) mirror plane. We find that both SnS and SnSe have an intrinsically inverted band structure and the SOC is necessary only to open the bulk band gap. The bulk band gap evolution upon volume expansion reveals a topological transition from an ambient pressure TCI to a topologically trivial insulator. Our results indicate that the SOC alone is not sufficient to drive the topological transition.

cond-mat.mtrl-sci↗

arXiv2013

A Study of Parallelizing O(N) Green-Function-Based Monte Carlo Method for Many Fermions Coupled with Classical Degrees of Freedom

Models of fermions interacting with classical degrees of freedom are applied to a large variety of systems in condensed matter physics. For this class of models, Weiße [Phys. Rev. Lett. {\bf 102}, 150604 (2009)] has recently proposed a very efficient numerical method, called O($N$) Green-Function-Based Monte Carlo (GFMC) method, where a kernel polynomial expansion technique is used to avoid the full numerical diagonalization of the fermion Hamiltonian matrix of size $N$, which usually costs O($N^3$) computational complexity. Motivated by this background, in this paper we apply the GFMC method to the double exchange model in three spatial dimensions. We mainly focus on the implementation of GFMC method using both MPI on a CPU-based cluster and Nvidia's Compute Unified Device Architecture (CUDA) programming techniques on a GPU-based (Graphics Processing Unit based) cluster. The time complexity of the algorithm and the parallel implementation details on the clusters are discussed. We also show the performance scaling for increasing Hamiltonian matrix size and increasing number of nodes, respectively. The performance evaluation indicates that for a $32^3$ Hamiltonian a single GPU shows higher performance equivalent to more than 30 CPU cores parallelized using MPI.

cond-mat.str-el↗

arXiv2013

Dynamical spin structure factors of quantum spin nematic states

Dynamical spin structure factors of quantum spin nematic states are calculated in a spin-1/2 square-lattice J1-J2 model with ferromagnetic J1 and competing antiferromagnetic J2 interactions. To this end, we use a fermion representation, generalizing it to N flavors. We begin with a spin-triplet pairing state of fermion fields, called Z2 planar state, which is a stable saddle-point solution in the large-N limit in a finite parameter range where the couplings J1 and J2 compete strongly [R. Shindou and T. Momoi, Phys. Rev. B 80, 064410 (2009)]. Using a large-N expansion, we take into account fluctuations around this saddle point up to corrections of order 1/N. The dynamical spin structure factors thus obtained signify the existence of gapless q-linear director-wave (spin-wave) modes at q=(0,0) and gapped `gauge-field' like collective modes at q=(pi,pi), whose spectral weight vanishes as a linear and quadratic function of the momentum respectively. The low-energy collective modes contain fluctuations of nematic-director, spin, and gauge degrees of freedom. Associated with the gapless q-linear modes, we evaluate the temperature dependence of the nuclear spin relaxation rate 1/T1 in the low-temperature regime as 1/T1 \propto T^{2d-1}, where d is the effective spatial dimension.

cond-mat.str-el↗

arXiv2012

Monte Carlo study of an unconventional superconducting phase in Ir-oxide J_{eff}=1/2 Mott insulators induced by carrier doping

Based on a microscopic theoretical study, we show that novel superconductivity is induced by carrier doping in layered perovskite Ir oxides where a strong spin-orbit coupling causes an effective total angular momentum J_{eff}=1/2 Mott insulator. Using a variational Monte Carlo method, we find an unconventional superconducting state in the ground state phase diagram of a t_{2g} three-orbital Hubbard model on the square lattice. This superconducting state is characterized by a d_{x^2-y^2}-wave "pseudospin singlet" formed by the J_{eff}=1/2 Kramers doublet, which thus contains inter-orbital as well as both singlet and triplet components of t_{2g} electrons. The superconducting state is found stable only by electron doping, but not by hole doping, for the case of carrier doped Sr_2IrO_4. We also study an effective single-orbital Hubbard model to discuss the similarities to high-T_c cuprate superconductors and the multi-orbital effects.

cond-mat.supr-con↗

arXiv2012

Absence of a Spin Liquid Phase in the Hubbard Model on the Honeycomb Lattice

A spin liquid is a novel quantum state of matter with no conventional order parameter where a finite charge gap exists even though the band theory would predict metallic behavior. Finding a stable spin liquid in two or higher spatial dimensions is one of the most challenging and debated issues in condensed matter physics. Very recently, it has been reported that a model of graphene, i.e., the Hubbard model on the honeycomb lattice, can show a spin liquid ground state in a wide region of the phase diagram, between a semi-metal (SM) and an antiferromagnetic insulator (AFMI). Here, by performing numerically exact quantum Monte Carlo simulations, we extend the previous study to much larger clusters (containing up to 2592 sites), and find, if any, a very weak evidence of this spin liquid region. Instead, our calculations strongly indicate a direct and continuous quantum phase transition between SM and AFMI.

cond-mat.str-el↗

arXiv2012

Magnetic and Orbital Order in ($R$MnO$_3$)$_n$/($A$MnO$_3$)$_{2n}$ Superlattices Studied via a Double-Exchange Model with Strain

The two-orbital double-exchange model is employed for the study of the magnetic and orbital orders in ($R$MnO$_3$)$_n$/($A$MnO$_3$)$_{2n}$ ($R$: rare earths; $A$: alkaline earths) superlattices. The A-type antiferromagnetic order is observed in a broad region of parameter space for the case of SrTiO$_3$ as substrate, in agreement with recent experiments and first-principles calculations using these superlattices. In addition, also a C-type antiferromagnetic state is predicted to be stabilized when using substrates like LaAlO$_3$ with smaller lattice constants than SrTiO$_3$, again in agreement with first principles results. The physical mechanism for the stabilization of the A- and C- magnetic transitions is driven by the orbital splitting of the $x^2-y^2$ and $3z^2-r^2$ orbitals. This splitting is induced by the $Q_3$ mode of Jahn-Teller distortions created by the strain induced by the substrates. In addition to the special example of (LaMnO$_3$)$_n$/(SrMnO$_3$)$_{2n}$, our phase diagrams can be valuable for the case where the superlattices are prepared employing narrow bandwidth manganites. In particular, several non-homogenous magnetic profiles are predicted to occur in narrow bandwidth superlattices, highlighting the importance of carrying out investigations in this mostly unexplored area of research.

cond-mat.str-el↗

arXiv2012

Strain-engineered magnetic order in (LaMnO$_{3}$)$_n$/(SrMnO$_{3}$)$_{2n}$ superlattices

Using first-principles calculations based on the density functional theory, we show a strong strain dependence of magnetic order in (LaMnO$_{3}$)$_n$/(SrMnO$_{3}$)$_{2n}$ (001) superlattices with $n=1,2$. The epitaxial strain lifts the degeneracy of Mn $e_{g}$ orbitals, thus inducing an inherent orbital order, which in turn strongly affects the ferromagnetic double exchange of itinerant $e_{g}$ electrons, competing with the antiferromagnetic superexchange of localized $t_{2g}$ electrons. For the case of tensile strain induced by SrTiO$_3$ (001) substrate, we find that the ground state is A-type antiferromagnetic and $d_{x^2-y^2}$ orbital ordered, which is in excellent agreement with recent experiments [S. J. May {\it et al.}, Nature Materials {\bf 8}, 892 (2009)]. Instead, for the case of compressive strain induced by LaAlO$_3$ (001) substrate, we predict that the ground state is C-type antiferromagnetic and $d_{3z^2-r^2}$ orbital ordered.

cond-mat.str-el↗

arXiv2012

Large spectral weight transfer in optical conductivity of SrTiO$_{3}$ induced by intrinsic vacancies

The optical conductivity ($σ_{1}$) of SrTiO$_{3}$ for various vacancies has been systematically studied using a combination of ultraviolet - vacuum ultraviolet (UV-VUV) reflectivity and spectroscopic ellipsometry. For cation (Ti) vacancies, $σ_{1}$ shows large spectral weight transfer over a wide range of energy from as high as 35 eV to as low as 0.5 eV and the presence of mid-gap states, suggesting that strong correlations play an important role. While for anion (O) vacancies $σ_{1}$ shows changes from 7.4 eV up to 35 eV. These unexpected results can be explained in terms of orbital reconstruction.

cond-mat.str-el↗

arXiv2011

Ab Initio Study of the Intrinsic Exchange Bias at the SrRuO$_3$/SrMnO$_3$ Interface

In a recent publication (S. Dong et al., Phys. Rev. Lett.103, 127201 (2009)), two (related) mechanisms were proposed to understand the intrinsic exchange bias present in oxides heterostructures involving G-type antiferromagnetic perovskites. The first mechanism is driven by the Dzyaloshinskii-Moriya interaction, which is a spin-orbit coupling effect. The second is induced by the ferroelectric polarization, and it is only active in heterostructures involving multiferroics. Using the SrRuO$_3$/SrMnO$_3$ superlattice as a model system, density-functional calculations are here performed to verify the two proposals. This proof-of-principle calculation provides convincing evidence that qualitatively supports both proposals.

cond-mat.mtrl-sci↗

arXiv2011

Multiferroic Properties of CaMn$_7$O$_{12}$

We report that CaMn$_7$O$_{12}$ is a new magnetic multiferroic material. The appearance of a ferroelectric polarization coinciding with the magnetic phase transition ($\sim90$ K) suggests the presence of ferroelectricity induced by magnetism, further confirmed by its strong magnetoelectric response. With respect to other known magnetic multiferroics, CaMn$_7$O$_{12}$ displays attractive multiferroic properties, such as a high ferroelectric critical temperature and large polarization. More importantly, these results open a new avenue to search for magnetic multiferroics in the catalogue of doped oxides.

cond-mat.mtrl-sci↗

arXiv2011

First-principles study of the spin-mixing conductance in Pt/Ni$_{81}$Fe$_{19}$ junctions

Based on the spin-pumping theory and first-principles calculations, the spin-mixing conductance (SMC) is theoretically studied for Pt/Permalloy (Ni$_{81}$Fe$_{19}$, Py) junctions. We evaluate the SMC for ideally clean Pt/Py junctions and examine the effects of interface randomness. We find that the SMC is generally enhanced in the presence of interface roughness as compared to the ideally clean junctions. Our estimated SMC is in good quantitative agreement with the recent experiment for Pt/Py junctions. We propose possible routes to increase the SMC in Pt/Py junctions by depositing a foreign magnetic metal layer in Pt, offering guidelines for designing the future spintronic devices.

cond-mat.mes-hall↗

arXiv2011

Projective studies of spin nematics in a quantum frustrated ferromagnet

We study the ground state properties of the spin-1/2 frustrated ferromagnetic J1-J2 Heisenberg model on the square lattice, employing projected BCS wavefunctions with spin-triplet pairings of the spinon fields as trial wavefunctions. Based on the variational Monte Carlo analysis, we argue that, in the competing coupling regime, a certain type of the projected BCS wavefunction, dubbed the projected Z2 planar state, achieves the best optimal energy among the other competing states such as the ferromagnetic state and collinear antiferromagnetic state. Like in quantum spin liquids, the projected Z2 planar state preserves the translational symmetry of the square lattice. However, it is also accompanied by a d-wave ordering of the quadrupole moments, breaking the spin rotational symmetry. The state thus describes a quantum spin analogue of the nematic liquid crystals. The calculated static correlation functions also reveal that the projected Z2 planar state has a strong collinear antiferromagnetic fluctuation.

cond-mat.str-el↗