arXiv subjects

Ryotaro Arita

Publications and source records attributed to Ryotaro Arita.

At least 235 records · Page 13Linked to original sources

arXiv2008

Ab initio Derivation of Low-energy Model for Iron-Based Superconductors LaFeAsO and LaFePO

Effective Hamiltonians for LaFeAsO and LaFePO are derived from the downfolding scheme based on first-principles calculations and provide insights for newly discovered superconductivity in the family of LnFeAsO$_{1-x}$F$_x$, Ln = La, Ce, Pr, Nd, Sm, and Gd. Extended Hubbard Hamiltonians for five maximally localized Wannier orbitals per Fe are constructed dominantly from five-fold degenerate iron-3$d$ bands. They contain parameters for effective Coulomb and exchange interactions screened by the polarization of other electrons away from the Fermi level. The onsite Coulomb interaction estimated as 2.2-3.3 eV is compared with the transfer integrals between the nearest-neighbor Fe-3$d$ Wannier orbitals, 0.2-0.3 eV, indicating moderately strong electron correlation. The Hund's rule coupling is found to be 0.3-0.6 eV. The derived model offers a firm basis for further studies on physics of this family of materials. The effective models for As and P compounds turn out to have very similar screened interactions with slightly narrower bandwidth for the As compound.

cond-mat.supr-con↗

arXiv2008

First-principles study on the origin of large thermopower in hole-doped LaRhO3 and CuRhO2

Based on first-principles calculations, we study the origin of the large thermopower in Ni-doped LaRhO3 and Mg-doped CuRhO2. We calculate the band structure and construct the maximally localized Wannier functions from which a tight binding Hamiltonian is obtained. The Seebeck coefficient is calculated within the Boltzmann's equation approach using this effective Hamiltonian. For LaRhO3, we find that the Seebeck coefficient remains nearly constant within a large hole concentration range, which is consistent with the experimental observation. For CuRhO2, the overall temperature dependence of the calculated Seebeck coefficient is in excellent agreement with the experiment. The origin of the large thermopower is discussed.

cond-mat.mtrl-sci↗

arXiv2008

Unconventional pairing originating from disconnected Fermi surfaces in superconducting LaFeAsO$_{1-x}$F$_x$}

For a newly discovered iron-based high $T_c$ superconductor LaFeAsO$_{1-x}$F$_x$, we have constructed a minimal model, where inclusion of all the five Fe $d$ bands is found to be necessary. Random-phase approximation is applied to the model to investigate the origin of superconductivity. We conclude that the multiple spin fluctuation modes arising from the nesting across the disconnected Fermi surfaces realize an extended s-wave pairing, while d-wave pairing can also be another candidate.

cond-mat.supr-con↗

arXiv2008

Electronic Structure and Electron Correlation in LaFeAsO_{1-x}F_x and LaFePO_{1-x}F_x

Photoemission spectroscopy is used to investigate the electronic structure of the newly discovered iron-based superconductors LaFeAsO_{1-x}F_x and LaFePO_{1-x}F_x. Line shapes of the Fe 2p core-level spectra suggest an itinerant character of Fe 3d electrons. The valence-band spectra are generally consistent with band-structure calculations except for the shifts of Fe 3d-derived peaks toward the Fermi level. From spectra taken in the Fe 3p -> 3d core-absorption region, we have obtained the experimental Fe 3d partial density of states, and explained it in terms of a band-structure calculation with a phenomenological self-energy correction, yielding a mass renormalization factor of ~< 2.

cond-mat.supr-con↗

arXiv2008

Band Jahn-Teller Instability and Formation of Valence Bond Solid in a Mixed-Valent Spinel Oxide LiRh2O4

We have synthesized a new spinel oxide LiRh2O4 with a mixed-valent configuration of Rh3+ and Rh4+. At room temperature it is a paramagnetic metal, but on cooling, a metal-insulator transition occurs and a valence bond solid state is formed below 170 K. We argue that the formation of valence bond solid is promoted by a band Jahn-Teller transition at 230 K and the resultant confinement of t2g holes within the xy band. The band Jahn-Teller instability is also responsible for the observed enhanced thermoelectric power in the orbital disordered phase above 230 K.

cond-mat.str-el↗

arXiv2008

Bandwidth and Fermi surface of Iron-Oxypnictides: covalency and sensitivity to structural changes

Some important aspects of the electronic structure of the iron oxypnictides depend very sensitively on small changes in interatomic distances and bond angles within the iron-pnictogen subunit. Using first-principles full-potential electronic structure calculations, we investigate this sensitive dependence, contrasting in particular LaOFeAs and LaOFeP. The width of the Fe-bands is significantly larger for LaOFeP, indicating a better metal and weaker electronic correlations. When calculated at their experimental crystal structure these two materials have significantly different low-energy band structure. The topology of the Fermi surface changes when going from LaOFeP to LaOFeAs, with a three-dimensional hole pocket present in the former case transforming into a tube with two-dimensional dispersion. We show that the low-energy band structure of LaOFeAs evolves towards that of LaOFeP as the As atom is lowered closer to the Fe plane with respect to its experimental position. The physical origin of this sensitivity to the iron-pnictogen distance is the covalency of the iron-pnictogen bond, leading to strong hybridization effects. To illustrate this, we construct Wannier functions, which are found to have a large spatial extension when the energy window is restricted to the bands with dominant iron character. Finally, we show that the Fe bandwidth slightly increases as one moves along the rare-earth series in ReOFeAs and discuss the physical origin of this effect.

cond-mat.supr-con↗

arXiv2007

Optical Absorption Study by Ab initio Downfolding Approach: Application to GaAs

We examine whether essence and quantitative aspects of electronic excitation spectra are correctly captured by an effective low-energy model constructed from an {\em ab initio} downfolding scheme. A global electronic structure is first calculated by {\em ab initio} density-functional calculations with the generalized gradient approximation. With the help of constrained density functional theory, the low-energy effective Hamiltonian for bands near the Fermi level is constructed by the downfolding procedure in the basis of maximally localized Wannier functions. The excited states of this low-energy effective Hamiltonian ascribed to an extended Hubbard model are calculated by using a low-energy solver. As the solver, we employ the Hartree-Fock approximation supplemented by the single-excitation configuration-interaction method considering electron-hole interactions. The present three-stage method is applied to GaAs, where eight bands are retained in the effective model after the downfolding. The resulting spectra well reproduce the experimental results, indicating that our downfolding scheme offers a satisfactory framework of the electronic structure calculation, particularly for the excitations and dynamics as well as for the ground state.

cond-mat.str-el↗

arXiv2007

Phase diagram for the one-dimensional Hubbard-Holstein model: A density-matrix renormalization group study

Phase diagram of the Hubbard-Holstein model in the coexistence of electron-electron and electron-phonon interactions has been theoretically obtained with the density-matrix renormalization group method for one-dimensional (1D) systems, where an improved warm-up (the recursive sweep) procedure has enabled us to calculate various correlation functions. We have examined the cases of (i) the systems half-filled by electrons for the full parameter space spanned by the electron-electron and electron-phonon coupling constants and the phonon frequency, (ii) non-half-filled system, and (iii) trestle lattice. For (i), we have detected a region where both the charge and on-site pairing correlations decay with power-laws in real space, which suggests a metallic behavior. While pairing correlations are not dominant in (i), we have found that they become dominant as the system is doped in (ii), or as the electronic band structure is modified (with a broken electron-hole symmetry) in (iii) in certain parameter regions.

cond-mat.str-el↗

arXiv2007

Itinerant ferromagnetism in the multiorbital Hubbard model: a dynamical mean-field study

In order to resolve the long-standing issue of how the itinerant ferromagnetism is affected by the lattice structure and Hund's coupling, we have compared various three-dimensional lattice structures in the single- and multiorbital Hubbard models with the dynamical mean-field theory with an improved quantum Monte Carlo algorithm that preserves the spin-SU(2) symmetry. The result indicates that {\it both} the lattice structure and the d-orbital degeneracy are essential for the ferromagnetism in the parameter region representing a transition metal. Specifically, (a) Hund's coupling, despite the common belief, is important, which is here identified to come from particle-hole scatterings, and (b) the ferromagnetism is a correlation effect (outside the Stoner picture) as indicated from the band-filling dependence.

cond-mat.str-el↗

arXiv2007

"Pudding mold" band drives large thermopower in Na$_x$CoO$_2$

In the present study, we pin down the origin of the coexistence of the large thermopower and the large conductivity in Na$_x$CoO$_2$. It is revealed that not just the density of states (DOS), the effective mass, nor the band width, but the peculiar {\it shape} of the $a_{1g}$ band referred to as the "pudding mold" type, which consists of a dispersive portion and a somewhat flat portion, is playing an important role in this phenomenon. The present study provides a new guiding principle for designing good thermoelectric materials.

cond-mat.mtrl-sci↗

arXiv2007

Quantum Monte Carlo study for multiorbital systems with preserved spin and orbital rotational symmetries

We propose to combine the Trotter decomposition and a series expansion of the partition function for Hund's exchange coupling in a quantum Monte Carlo (QMC) algorithm for multiorbital systems that preserves spin and orbital rotational symmetries. This enables us to treat the Hund's (spin-flip and pair-hopping) terms, which is difficult in the conventional QMC method. To demonstrate this, we first apply the algorithm to study ferromagnetism in the two-orbital Hubbard model within the dynamical mean-field theory (DMFT). The result reveals that the preservation of the SU(2) symmetry in Hund's exchange is important, where the Curie temperature is grossly overestimated when the symmetry is degraded, as is often done, to Ising (Z$_2$). We then calculate the $t_{2g}$ spectral functions of Sr$_2$RuO$_4$ by a three-band DMFT calculation with tight-binding parameters taken from the local density approximation with proper rotational symmetry.

cond-mat.str-el↗

arXiv2006

A unified origin for the 3D magnetism and superconductivity in Na$_x$CoO$_2$

We analyze the origin of the three dimensional (3D) magnetism observed in nonhydrated Na-rich Na$_x$CoO$_2$ within an itinerant spin picture using a 3D Hubbard model. The origin is identified as the 3D nesting between the inner and outer portions of the Fermi surface, which arise due to the local minimum structure of the $a_{1g}$ band at the $Γ$-A line. The calculated spin wave dispersion strikingly resembles the neutron scattering result. We argue that this 3D magnetism and the spin fluctuations responsible for superconductivity in the hydrated systems share essentially the same origin.

cond-mat.str-el↗

arXiv2005

First-principles Calculation of Effective Onsite Coulomb Interaction of 3d Transition Metals: Constrained Local Density Functional Approach with Maximally Localized Wannier Function

We present a new ab initio method for calculating effective onsite Coulomb interactions of itinerant and strongly correlated electron systems. The method is based on constrained local density functional theory formulated in terms of maximally localized Wannier functions. This scheme can be implemented with any basis, and thus allows us to perform the constrained calculation with plane-wave-based electronic-structure codes. We apply the developed method to the evaluation of the onsite interaction of 3d transition-matal series. The results are discussed using a heuristic formula for screened Coulomb interactions.

cond-mat.str-el↗

arXiv2005

Density-matrix renormalization group study of pairing when electron-electron and electron-phonon interactions coexist: effect of the electronic band structure

Density-matrix renormalization group is used to study the pairing when both of electron-electron and electron-phonon interactions are strong in the Holstein-Hubbard model at half-filling in a region intermediate between the adiabatic (Migdal's) and antiadiabatic limits. We have found: (i) the pairing correlation obtained for a one-dimensional system is nearly degenerate with the CDW correlation in a region where the phonon-induced attraction is comparable with the electron-electron repulsion, but (ii) pairing becomes dominant when we destroy the electron-hole symmetry in a trestle lattice. This provides an instance in which pairing can arise, in a lattice-structure dependent manner, from coexisting electron-electron and electron-phonon interactions.

cond-mat.str-el↗

arXiv2005

Superconductivity from a long-range interaction: a crossover between the electron gas and the lattice model

We explore how the superconductivity arising from the on-site electron-electron repulsion will change when the repulsion is changed to a long-ranged, 1/r-like one by introducing an extended Hubbard model with the repulsion extending to distant (12th) neighbors. With a simplified fluctuation-exchange approximation, we have found for the square lattice that (i) as the band filling becomes dilute enough, the charge susceptibility becomes comparable with the spin susceptibility, where p and then s pairings become dominant, in agreement with the result for the electron gas by Takada, while (ii) the d-wave, which reflects the lattice structure, dominates well away from the half filling. All these can be understood in terms of the spin and charge structures along with the shape and size of the Fermi surface.

cond-mat.supr-con↗

arXiv2005

Extended s-wave pairing originating from the $a_{1g}$ band in Na$_x$CoO$_2\cdot y$ H$_2$O

Motivated by recent experiments and band calculation results, we investigate the possibility of superconductivity originating from the $a_{1g}$ band of Na$_x$CoO$_2\cdot y$H$_2$O assuming the absence of $e_g'$ pockets. We adopt a single band $U$-$V$ model that takes into account the local minimum of the $a_{1g}$ band dispersion at the $Γ$ point. Using the fluctuation exchange method, we find that an s-wave pairing with a gap that changes sign between the inner and the outer Fermi surfaces is enhanced due to the coexistence of spin fluctuations at wave vectors bridging the two Fermi surfaces and the charge fluctuations near the K point. Possible relevance to the experimental results is discussed.

cond-mat.str-el↗

arXiv2005

The spin-triplet superconductivity induced by the charge fluctuation in extended Hubbard model

The pairing symmetry in the electron mechanism for superconductivity is explored when charge fluctuations coexist with spin fluctuations. The extended Hubbard model is adopted to obtain, with the fluctuation exchange approximation, a phase diagram against the on-site Coulomb repulsion U and the off-site repulsion V for the square lattice with second-neighbor hopping t'. We have found that (i) for large U(>9) a triplet superconductivity with a sin(kx+ky) symmetry can appear just below the charge density wave phase. The pairing is degenerate with sin(kx-ky), so a chiral sin(kx+ky)+isin(kx-ky) that breaks the time reversal symmetry should result, which is a candidate for the gap function on the gamma band of Sr2RuO4 and is consistent with a recent measurement of the specific heat. (ii) By systematically deforming the Fermi surface with varied t', we have identified the region where the triplet pairing is most favored to be the region where the Fermi surface traverses the van Hove singularity with the charge susceptibility strongly enhanced.

cond-mat.supr-con↗

arXiv2005

Nonlinear Transport in One-Dimensional Mott Insulator in Strong Electric Fields

Time-dependent Schroedinger's equation is integrated for a one-dimensional strongly-correlated electron system driven by large electric fields. For larger electric fields, many-body Landau-Zener tunneling takes place at anti-crossings of the many-body energy levels. The nonlinear $I$-$V$ characteristics as well as the time dependence of the energy expectation value are obtained. The energy of the Mott insulator in electric fields shows a saturation, which suggests a dynamical localization in energy space of many-body wave functions.

cond-mat.str-el↗