arXiv subjects

Ryotaro Arita

Publications and source records attributed to Ryotaro Arita.

At least 253 records · Page 14Linked to original sources

arXiv2005

Breakdown of an Electric-Field Driven System: a Mapping to a Quantum Walk

Quantum transport properties of electron systems driven by strong electric fields are studied by mapping the Landau-Zener transition dynamics to a quantum walk on a semi-infinite one-dimensional lattice with a reflecting boundary, where the sites correspond to energy levels and the boundary the ground state. Quantum interference induces a distribution localized around the ground state, and when the electric field is strengthened, a delocalization transition occurs describing breakdown of the original electron system.

quant-ph↗

arXiv2005

High T_c superconductivity due to coexisting wide and narrow bands: A fluctuation exchange study on the Hubbard ladder as a test case

We propose that when the Fermi level lies within a wide band and also lies close to but not within a coexisting narrow band, high $T_c$ superconductivity may take place due to the large number of interband pair scattering channels and the small renormalization of the quasiparticles. We show using fluctuation exchange method that this mechanism works for the Hubbard model on a ladder lattice with diagonal hoppings. From this viewpoint, we give a possible explanation for the low $T_c$ for the actual hole doped ladder compound, and further predict a higher $T_c$ for the case of electron doping.

cond-mat.str-el↗

arXiv2005

Electronic Structure of Sodium Cobalt Oxide: Comparing Mono- and Bilayer-hydrate

To shed new light on the mechanism of superconductivity in sodium cobalt oxide bilayer-hydrate (BLH), we perform a density functional calculation with full structure optimization for BLH and its related nonsuperconducting phase, monolayer hydrate (MLH). We find that these hydrates have similar band structures, but a notable difference can be seen in the $a_{1g}$ band around the Fermi level. While its dispersion in the $z$ direction is negligibly small for BLH, it is of the order of 0.1 eV for MLH. This result implies that the three dimensional feature of the $a_{1g}$ band may be the origin for the absence of superconductivity in MLH.

cond-mat.str-el↗

arXiv2004

Phase diagram of the two-dimensional extended Hubbard model: Phase transitions between different pairing symmetries when charge and spin fluctuations coexist

In order to explore how superconductivity arises when charge fluctuations and spin fluctuations coexist, we have obtained a phase diagram against the off-site repulsion V and band filling n for the extended, repulsive Hubbard model on the square lattice with the fluctuation exchange approximation. We have found the existence of (i) a transition between dxy and dx2-y2 pairing symmetries, (ii) f-pairing in between the dx2-y2 and CDW phases for intermediate 0.5 f -> s when V (hence the charge fluctuations) are increased. All these are consequences of the structure in the charge and spin susceptibilities, which have peaks habitating at the common or segregated positions in k space.

cond-mat.supr-con↗

arXiv2004

Metal-induced gap states in epitaxial organic-insulator/metal interfaces

We have shown, both experimentally and theoretically, that the metal-induced gap states (MIGS) can exist in epitaxially grown organic insulator/metal interfaces. The experiment is done for alkane/Cu(001) with an element-selective near edge x-ray absorption fine structure (NEXAFS), which exhibits a pre-peak indicative of MIGS. An {\it ab initio} electronic structure calculation supports the existence of the MIGS. When the Cu substrate is replaced with Ni, an interface magnetism (spin-polarized organic crystal at the interface) is predicted to be possible with a carrier doping.

cond-mat.mtrl-sci↗

arXiv2004

Competition between singlet and triplet pairings in Na_xCoO_2 yH_2O

We discuss the pairing symmetry of a cobaltate superconductor Na$_x$CoO$_2\cdot y$ H$_2$O by adopting an effective single band model that takes into account the $e_g'$ hole pockets, as discussed in our previous paper [to appear in Phys. Rev. Lett.] Here we consider the off-site repulsions in addition to the on-site repulsion considered in our previous study. We show that the spin-triplet f-wave pairing proposed in our previous study is robust to some extent even in the presence of off-site repulsions. However, f-wave pairing gives way to singlet pairings for sufficiently large values of off-site repulsions. Among the singlet pairings, i-wave and extended s-wave pairings are good candidates which do not break time reversal symmetry below $T_c$ in agreement with the experiments.

cond-mat.str-el↗

arXiv2004

Possible spin-triplet $f$-wave pairing due to disconnected Fermi surfaces in Na$_x$CoO$_2\cdot y$H$_2$O

We propose that spin-triplet pairing mechanism due to disconnected Fermi surfaces proposed in our previous study [Phys. Rev. B {\bf 63} 174507 (2001)] may be at work in a recently discovered superconductor Na$_x$CoO$_2$ $\cdot y$ H$_2$O. We introduce a single band effective model that takes into account the pocket-like Fermi surfaces along with the van Hove singularity near the K point found in the band calculation results. Applying fluctuation exchange method and solving the linearized {É}liashberg equation, the most dominant pairing is found to have spin-triplet $f$-wave symmetry, where the nodes of the gap function do not intersect the pocket Fermi surfaces. Presence of finite $T_c$ is suggested in sharp contrast with cases when the gap nodes intersect the Fermi surface.

cond-mat.str-el↗

arXiv2004

A new numerical algorithm for the double-orbital Hubbard model -- Hund-coupled pairing symmetry in the doped case

In order to numerically study electron correlation effects in multi-orbital systems, we propose a new type of discrete transformation for the exchange (Hund's coupling) and pair-hopping interactions to be used in the dynamical mean field theory + quantum Monte Carlo method. The transformation, which is real and exact, turns out to suppress the sign problem in a wide parameter region including non-half-filled bands. This enables us to obtain the dominant pairing symmetry in the double-orbital Hubbard model, which shows that the spin-triplet, orbital-antisymmetric pairing that exploits Hund's coupling is stable in a wide region of the band filling.

cond-mat.str-el↗

arXiv2004

Off-site-repulsion induced Triplet Superconductivity: a possibility of chiral p$_{x+y}$ pairing in Sr$_2$RuO$_4$

In order to probe the effect of charge fluctuations on triplet pairing, we study the pairing symmetry in the one-band Hubbard model having the off-site Coulomb repulsion ($V$) on top of the on-site repulsion as a model for the $γ$ band of Sr$_2$RuO$_4$, a strong candidate for triplet pairing superconductor. The result, obtained with the dynamical cluster approximation combined with the quantum Monte-Carlo method, and confirmed from the fluctuation exchange approximation, shows that while $d_{x^2-y^2}$-pairing dominates over $p$ in the absence of $V$, introduction of $V$ makes $p_{x+y}$ and $d_{xy}$ dominant. The gap function for the chiral $p_{x+y}$+i$p_{x-y}$ has nodes that are consistent with the recent measurement of specific heat in rotated magnetic fields in the ruthenate. This suggests that the off-site repulsion may play an essential role in triplet superconductivity in this material.

cond-mat.str-el↗

arXiv2004

Polar surface engineering in ultra-thin MgO(111)/Ag(111) -- possibility of metal-insulator transition and magnetism

A recent report [Kiguchi {\it et al.}, Phys. Rev. B {\bf 68}, 115402 (2003)] that the (111) surface of 5 MgO layers grown epitaxially on Ag(111) becomes metallic to reduce the electric dipole moment raises a question of what will happen when we have fewer MgO layers. Here we have revealed, first experimentally with electron energy-loss spectroscopy, that MgO(111) remains metallic even when one-layer thick, and theoretically with the density functional theory that the metallization should depend on the nature of the substrate. We further show, with a spin-density functional calculation, that a ferromagnetic instability may be expected for thicker films.

cond-mat.mtrl-sci↗

arXiv2003

Flat-band ferromagnetism proposed for an organic polymer crystal

Motivated from the flat-band ferromagnetism conceived theoretically for a single chain of five membered rings (polyaminotriazole) by Arita {\it et al.}, [Phys. Rev. Lett. {\bf 88}, 127202 (2002)], we have studied whether the magnetism can indeed occur as a bulk, i.e., in a three-dimensional crystal of the polymer, by means of the spin density functional calculation. We find that the intra-chain ferromagnetism is robust against crystallization as far as the flat band is made half-filled. We have further investigated the actual crystal doped with various compounds, where HF$_2$ is shown to put the system close to the bulk ferromagnetism while stronger anions such as BF$_4$ or PF$_6$ should be promising.

cond-mat.str-el↗

arXiv2003

Flat-Band Ferromagnetism in Organic Polymers Designed by a Computer Simulation

By coupling a first-principles, spin-density functional calculation with an exact diagonalization study of the Hubbard model, we have searched over various functional groups for the best case for the flat-band ferromagnetism proposed by R. Arita et al. [Phys. Rev. Lett. {\bf 88}, 127202 (2002)] in organic polymers of five-membered rings. The original proposal (poly-aminotriazole) has turned out to be the best case among the materials examined, where the reason why this is so is identified here. We have also found that the ferromagnetism, originally proposed for the half-filled flat band, is stable even when the band filling is varied away from the half-filling. All these make the ferromagnetism proposed here more experimentally inviting.

cond-mat.mtrl-sci↗

arXiv2003

Electronic properties of metal induced gap states at insulator/metal interfaces -- dependence on the alkali halide and the possibility of excitonic mechanism of superconductivity

Motivated from the experimental observation of metal induced gap states (MIGS) at insulator/metal interfaces by Kiguchi {\it et al.} [Phys. Rev. Lett. {\bf 90}, 196803 (2003)], we have theoretically investigated the electronic properties of MIGS at interfaces between various alkali halides and a metal represented by a jellium with the first-principles density functional method. We have found that, on top of the usual evanescent state, MIGS generally have a long tail on halogen sites with a $p_z$-like character, whose penetration depth ($λ$) is as large as half the lattice constant of bulk alkali halides. This implies that $λ$, while little dependent on the carrier density in the jellium, is dominated by the lattice constant (hence by energy gap) of the alkali halide, where $λ_{\rm LiF} < λ_{\rm LiCl} < λ_{\rm LiI}$. We also propose a possibility of the MIGS working favorably for the exciton-mediated superconductivity.

cond-mat.mtrl-sci↗

arXiv2003

Quantum Monte Carlo study of the pairing symmetry competition in the Hubbard model

To shed light into the pairing mechanism of possible spin-triplet superconductors (TMTSF)$_2$X and Sr$_2$RuO$_4$, we study the competition among various spin singlet and triplet pairing channels in the Hubbard model by calculating the pairing interaction vertex using the ground state quantum Monte Carlo technique. We model (TMTSF)$_2$X by a quarter-filled quasi-one dimensional (quasi-1D) Hubbard model,and the $γ$ band of Sr$_2$RuO$_4$ by a two dimensional (2D) Hubbard model with a band filling of $\sim 4/3$. For the quasi-1D system, we find that triplet $f$-wave pairing not only dominates over triplet p-wave in agreement with the spin fluctuation theory, but also looks unexpectedly competitive against d-wave. For the 2D system, although the results suggest presence of attractive interaction in the triplet pairing channels, the d-wave pairing interaction is found to be larger than those of the triplet channels.

cond-mat.str-el↗

arXiv2003

Breakdown of a Mott insulator -- non-adiabatic tunneling mechanism

Time-dependent nonequilibrium properties of a strongly correlated electron system driven by large electric fields is obtained by means of solving the time-dependent Schrödinger equation for the many-body wave function numerically in one dimension. While the insulator-to-metal transition depends on the electric field and the interaction, the metallization is found to be described in terms of a universal Landau-Zener quantum tunneling among the many-body levels. These processes induces current oscillation for small systems, while give rise to finite resistivity through dissipation for larger systems/on longer time scales.

cond-mat.str-el↗

arXiv2003

Electronic properties of alkali-metal loaded zeolites -- a "supercrystal" Mott insulator

First-principles band calculations are performed for the first time for an open-structured zeolite (LTA) with guest atoms (potassium) introduced in their cages. A surprisingly simple band structure emerges, which indicates that this system may be regarded as a "supercrystal", where each cluster of guest atoms with diameter $\sim$10Åacts as a "superatom" with well-defined $s$- and $p$-like orbitals, which in turn form the bands around the Fermi energy. The calculated Coulomb and exchange energies for these states turn out to be in the strongly-correlated regime. With the dynamical mean-field theory we show the system should be on the Mott-insulator side, and, on a magnetic phase diagram for degenerate-orbital systems, around the ferromagnetic regime, in accord with experimental results. We envisage this class of systems can provide a new avenue for materials design.

cond-mat.str-el↗

arXiv2003

Possibility of superconductivity in the repulsive Hubbard model on the Shastry-Sutherland lattice

Possibility of superconductivity from electron repulsion in the Shastry-Sutherland lattice, which has a spin gap at half filling, is explored with the repulsive Hubbard model in the fluctuation-exchange approximation. We find that, while superconductivity is not favored around the half-filling, superconductivity is favored around the quarter-filling. Our results suggest that the Fermi surface nesting is more important than the spin dimerization for superconductivity.

cond-mat.supr-con↗

arXiv2003

Metal-Induced Gap States at Well Defined Alkali-Halide/Metal Interfaces

In order to search for states specific to insulator/metal interfaces, we have studied epitaxially grown interfaces with element-selective near edge X-ray absorption fine structure (NEXAFS). An extra peak is observed below the bulk edge onset for LiCl films on Cu and Ag substrates. The nature of chemical bonds as probed by X-ray photoemission spectroscopy and Auger electron spectroscopy remains unchanged, so we regard this as evidence for metal-induced gap states(MIGS) formed by the proximity to a metal, rather than local bonds at the interface. The dependence on the film thickness shows that the MIGS are as thin as one monolayer. An ab initio electronic structure calculation supports the existence of the MIGS that are strongly localized at the interface.

cond-mat.mtrl-sci↗