arXiv subjects

Ryotaro Arita

Publications and source records attributed to Ryotaro Arita.

At least 181 records · Page 10Linked to original sources

arXiv2015

Unified understanding of superconductivity and Mott transition in alkali-doped fullerides from first principles

Alkali-doped fullerides A3C60 (A=K, Rb, Cs) are surprising materials where conventional phonon-mediated superconductivity and unconventional Mott physics meet, leading to a remarkable phase diagram as a function of the volume per C60 molecule. Here we address these materials with a state-of-the-art calculation, where we construct a realistic low-energy model from first principles without using a priori information other than the crystal structure and solve it with an accurate many-body theory. Remarkably our scheme comprehensively reproduces the experimental phase diagram including the low-spin Mott-insulating phase next to the superconducting phase. Most remarkably, the critical temperature Tc's calculated from first principles quantitatively reproduce the experimental values. The driving force behind the surprising phase diagram of A3C60 is a subtle competition between Hund's coupling and Jahn-Teller phonons, which leads to an effectively inverted Hund's coupling. Our results establish that the fullerides are the first members of a novel class of molecular superconductors in which the multiorbital electronic correlations and phonons cooperate to reach high-Tc s-wave superconductivity.

cond-mat.supr-con↗

arXiv2015

First-principles study of magnetic properties in Fe-ladder compound BaFe2S3

We study the magnetic, structural, and electronic properties of the recently discovered iron- based superconductor BaFe2S3 based on density functional theory with the generalized gradient approximation. The calculations show that the magnetic alignment in which the spins are coupled ferromagnetically along the rung and antiferromagnetically along the leg is the most stable in the possible magnetic structure within an Fe-ladder and is further stabilized with the periodicity char- acterized by the wave vector Q=(pi,pi,0), leading to the experimentally observed magnetic ground state. The magnetic exchange interaction between the Fe-ladders creates a tiny energy gap, whose size is in excellent agreement with the experiments. Applied pressure suppresses the energy gap and leads to an insulator-metal transition. Finally, we also discuss what type of orbitals can play crucial roles on the magnetic and insulator-metal transition.

cond-mat.str-el↗

arXiv2015

Temperature induced Lifshitz transition in WTe2

We use ultra-high resolution, tunable, VUV laser-based, angle-resolved photoemission spectroscopy (ARPES) and temperature and field dependent resistivity and thermoelectric power (TEP) measurements to study the electronic properties of WTe2, a compound that manifests exceptionally large, temperature dependent magnetoresistance. The temperature dependence of the TEP shows a change of slope at T=175 K and the Kohler rule breaks down above 70-140 K range. The Fermi surface consists of two electron pockets and two pairs of hole pockets along the X-Gamma-X direction. Upon increase of temperature from 40K, the hole pockets gradually sink below the chemical potential. Like BaFe2As2, WTe2 has clear and substantial changes in its Fermi surface driven by modest changes in temperature. In WTe2, this leads to a rare example of temperature induced Lifshitz transition, associated with the complete disappearance of the hole pockets. These dramatic changes of the electronic structure naturally explain unusual features of the transport data.

cond-mat.str-el↗

arXiv2015

Two-Dimensional Valley Electrons and Excitons in Noncentrosymmetric 3R MoS$_{2}$

We find that the motion of the valley electrons -- electronic states close to the ${\rm K}$ and ${\rm K'}$ points of the Brillouin zone -- is confined into two dimension when the layers of MoS$_{2}$ follow the 3R stacking, while in the 2H polytype the bands have dispersion in all the three dimensions. According to our first-principles band structure calculations, the valley states have no interlayer hopping in 3R-MoS$_{2}$, which is proved to be the consequence of the rotational symmetry of the Bloch functions. By measuring the reflectivity spectra and analyzing an anisotropic hydrogen atomic model, we confirm that the valley excitons in 3R-MoS$_{2}$ have two-dimensional hydrogen-like spectral series, and the spreads of the wave function are smaller than the interlayer distance. In contrast, the valley excitons in 2H-MoS$_{2}$ are well described by the three-dimensional model and thus not confined in a single layer. Our results indicate that the dimensionality of the valley degree of freedom can be controlled simply by the stacking geometry, which can be utilized in future valleytronics.

cond-mat.mtrl-sci↗

arXiv2015

First-principles study of the pressure and crystal-structure dependences of the superconducting transition temperature in compressed sulfur hydrides

We calculate superconducting transition temperatures ($T_{\rm c}$) in sulfur hydrides H$_{2}$S and H$_{3}$S from first principles using the density functional theory for superconductors. At pressures of $\lesssim$150 GPa, the high values of $T_{\rm c}$ ($\gtrsim$130 K) observed in the recent experiment [A. P. Drozdov, M. I. Eremets, and I. A. Troyan, arXiv:1412.0460] are accurately reproduced by assuming that H$_{2}$S decomposes into $R3m$-H$_{3}$S and S. For the higher pressures, the calculated $T_{\rm c}$s for $Im3m$-H$_{3}$S are systematically higher than those for $R3m$-H$_{3}$S and the experimentally observed maximum value (190 K), which suggests the possibility of another higher-$T_{\rm c}$ phase. We also quantify the isotope effect from first principles and demonstrate that the isotope effect coefficient can be larger than the conventional value (0.5) when multiple structural phases energetically compete.

cond-mat.supr-con↗

arXiv2015

Nonlocal correlations induced by Hund's coupling: a cluster DMFT study

We study spatial correlation effects in multiorbital systems, especially in a paramagnetic metallic state subject to Hund's coupling. We apply a cluster extension of the dynamical mean-field theory (DMFT) to the three-orbital Hubbard model away from half filling, where previous single-site DMFT studies revealed that local correlation effects caused by Hund's coupling bring about unusual strongly-correlated metallic behaviors. We find that Hund's coupling significantly affects the nonlocal correlations, too; it strongly modulates the electron distribution in the momentum space so as to make a momentum region almost half-filled and hence strongly correlated. It leads to an anomalous electronic state distinct both from the Fermi liquid and the Mott insulator. We identify the mechanism of the anomalous state with the intersite ferromagnetic correlations induced by Hund's coupling.

cond-mat.str-el↗

arXiv2015

Robust flat bands in RCo5 (R=rare earth) compounds

The mechanism to realize the peculiar flat bands generally existing in RCo5 (R=rare earth) compounds is clarified by analyzing the first-principles band structures and the tight-binding model. These flat bands are constructed from the localized eigenstates, the existence of which is guaranteed by the partial cancelation between the intersite hopping amplitudes among the Co-3d states at the Kagome sites and those between the Kagome and honeycomb sites. Their relative positions to other bands can be controlled by varying the lattice parameters keeping their dispersion almost flat, which suggests the possibility of flat-band engineering.

cond-mat.mtrl-sci↗

arXiv2015

Emergent loop-nodal s$_\pm$-wave superconductivity in CeCu$_2$Si$_2$: similarities to the iron-based superconductors

Heavy-fermion superconductors are prime candidates for novel electron-pairing states due to the spin-orbital coupled degrees of freedom and electron correlations. Superconductivity in CeCu$_2$Si$_2$ discovered in 1979, which is a prototype of unconventional (non-BCS) superconductors in strongly correlated electron systems, still remains unsolved. Here we provide the first report of superconductivity based on the advanced first-principles theoretical approach. We find that the promising candidate is an $s_\pm$-wave state with loop-shaped nodes on the Fermi surface, different from the widely expected line-nodal $d$-wave state. The dominant pairing glue is magnetic but high-rank octupolar fluctuations. This system shares the importance of multi-orbital degrees of freedom with the iron-based superconductors. Our findings reveal not only the long-standing puzzle in this material, but also urge us to reconsider the pairing states and mechanisms in all heavy-fermion superconductors.

cond-mat.str-el↗

arXiv2015

Control of Dzyaloshinskii-Moriya interaction in Mn$_{1-x}$Fe$_x$Ge: a first-principles study

Motivated by the recent experiment on the size and helicity control of skyrmions in Mn$_{1-x}$Fe$_x$Ge [K. Shibata et al., Nature Nanotechnology 8, 732 (2013)], we study how the Dzyaloshinskii-Moriya (DM) interaction changes its size and sign in metallic helimagnets. By means of first-principles calculations, we successfully reproduce the non-trivial sign change of the DM interaction observed in the experiment. While the DM interaction sensitively depends on the carrier density or the detail of the electronic structure such as the size of the exchange splitting, its behavior can be systematically understood in terms of the distribution of anticrossing points in the band structure. By following this guiding principle, we can even induce gigantic anisotropy in the DM interaction by applying a strain to the system. These results pave the new way for skyrmion crystal engineering in metallic helimagnets.

cond-mat.mtrl-sci↗

arXiv2014

Anomalous Fermi surface in FeSe seen by Shubnikov-de Haas oscillation measurements

We have observed Shubnikov-de Haas oscillations in FeSe. The Fermi surface deviates significantly from predictions of band-structure calculations and most likely consists of one electron and one hole thin cylinder. The carrier density is in the order of 0.01 carriers/ Fe, an order-of-magnitude smaller than predicted. Effective Fermi energies as small as 3.6 meV are estimated. These findings call for elaborate theoretical investigations incorporating both electronic correlations and orbital ordering.

cond-mat.supr-con↗

arXiv2014

First-Principles Study of the Honeycomb-Lattice Iridates Na2IrO3 in the Presence of Strong Spin-Orbit Interaction and Electron Correlations

An effective low-energy Hamiltonian of itinerant electrons for iridium oxide Na2IrO3 is derived by an ab initio downfolding scheme. The model is then reduced to an effective spin model on a honeycomb lattice by the strong coupling expansion. Here we show that the ab initio model contains spin-spin anisotropic exchange terms in addition to the extensively studied Kitaev and Heisenberg exchange interactions, and allows to describe the experimentally observed zigzag magnetic order, interpreted as the state stabilized by the antiferromagnetic coupling of the ferromagnetic chains. We clarify possible routes to realize quantum spin liquids from existing Na2IrO3.

cond-mat.str-el↗

arXiv2014

Multi-orbital cluster dynamical mean-field theory with an improved continuous-time quantum Monte Carlo algorithm

We implement a multi-orbital cluster dynamical mean-field theory (DMFT), by improving a sample-update algorithm in the continuous-time quantum Monte Carlo method based on the interaction expansion. The proposed sampling scheme for the spin-flip and pair-hopping interactions in the two-orbital systems mitigates the sign problem, giving an efficient way to deal with these interactions. In particular, in the single-site DMFT, we see that the negative signs vanish. We apply the method to the two-dimensional two-orbital Hubbard model at half filling, where we take into account the short-range spatial correlation effects within a four-site cluster. We show that, compared to the single-site DMFT results, the critical interaction value for the metal-insulator transition decreases and that the effects of the spin-flip and pair-hopping terms are less significant in the parameter region we have studied. The present method provides a firm starting point for the study of inter-site correlations in multi-orbital systems. It also has a wide applicable scope in terms of realistic calculations in conjunction with density functional theory.

cond-mat.str-el↗

arXiv2014

Orbital mixture effect on the Fermi surface-$T_c$ correlation in the cuprate superconductors --- bilayer vs single layer

By constructing $d_{x^2-y^2}-d_{z^2}$ two-orbital models from first principles, we have obtained a systematic correlation between the Fermi surface warping and the evaluated $T_c$ for various bilayer as well as single-layer cuprates. This reveals that smaller mixture of the $d_{z^2}$ orbital component on the Fermi surface leads to both of larger Fermi surface warping and higher $T_c$. The theoretical correlation strikingly resembles a systematic plot for the experimentally observed $T_c$ against the Fermi surface warping due to Pavarini {\it et al.} [Phys. Rev. Lett. {\bf 87}, 047003 (2001)], and the present result unambiguously indicates that the $d_{z^2}$ mixture is a key factor that determines $T_c$ in the cuprates.

cond-mat.supr-con↗

arXiv2014

Correlation effects in (111) bilayers of perovskite transition-metal oxides

We investigate the correlation-induced Mott, magnetic, and topological phase transitions in artificial (111) bilayers of perovskite transition-metal oxides LaAuO$_3$ and SrIrO$_3$ for which the previous density-functional theory calculations predicted topological insulating states. Using the dynamical-mean-field theory with realistic band structures and Coulomb interactions, LaAuO$_3$ bilayer is shown to be far away from a Mott insulating regime, and a topological-insulating state is robust. On the other hand, SrIrO$_3$ bilayer is on the verge of an orbital-selective topological Mott transition and turns to a trivial insulator by an antiferromagnetic ordering. Oxide bilayers thus provide a novel class of topological materials for which the interplay between the spin-orbit coupling and electron-electron interactions is a fundamental ingredient.

cond-mat.str-el↗

arXiv2014

Density Functional Theory for Plasmon-Assisted Superconductivity

We review the recent progress in the density functional theory for superconductors (SCDFT). Motivated by the long-studied plasmon mechanism of superconductivity, we have constructed an exchange-correlation kernel entering the SCDFT gap equation which includes the plasmon effect. For the case of lithium under high pressures, we show that the plasmon effect substantially enhances the transition temperature (Tc) by cooperating with the conventional phonon mechanism and results in a better agreement between the theoretical and experimentally observed Tc. Our present formalism will be a first step to density functional theory for unconventional superconductors.

cond-mat.supr-con↗

arXiv2014

Development of Density-Functional Theory for Plasmon-Assisted Superconducting State: Application to Lithium Under High Pressures

We extend the density-functional theory for superconductors (SCDFT) to take account of the dynamical structure of the screened Coulomb interaction. We construct an exchange-correlation kernel in the SCDFT gap equation on the basis of the random-phase approximation, where electronic collective excitations such as plasmons are properly treated. Through an application to fcc lithium under high pressures, we demonstrate that our new kernel gives higher transition temperatures (Tc) when the plasmon and phonon cooperatively mediate pairing and it improves the agreement between the calculated and experimentally observed Tc. The present formalism opens the door to non-empirical studies on unconventional electron mechanisms of superconductivity based on density functional theory.

cond-mat.supr-con↗

arXiv2013

Effect of electron-phonon interactions on orbital fluctuations in iron-based superconductors

To investigate the possibility whether electron-phonon coupling can enhance orbital fluctuations in iron-based superconductors, we develop an ab initio method to construct the effective low-energy models including the phonon-related terms. With the derived effective electron-phonon interactions and phonon frequencies, we estimate the static part (ω=0) of the phonon-mediated effective on-site intra- or inter-orbital electron-electron attractions as ~ -0.4 eV and exchange or pair-hopping terms as ~ -0.02 eV. We analyze the model with the derived interactions together with the electronic repulsions within the random phase approximation. We find that the enhancement of the orbital fluctuations due to the electron-phonon interactions is small, making the spin fluctuations dominant. As a result, the superconducting state with the sign reversal in gap functions ($s_\pm$-wave) is realized.

cond-mat.supr-con↗

arXiv2013

Superconductivity assisted by inter-layer pair hopping in multi-layered cuprates

In order to explore why the multi-layered cuprates have such high Tc's, we have examined various inter-layer processes. Since the inter-layer one-electron hopping has little effects on the band structure, we turn to the inter-layer pair hopping. The superconductivity in a double-layer Hubbard model with and without the inter-layer pair hopping, as studied by solving the Eliashberg equation with the fluctuation exchange approximation, reveals that the inter-layer pair hopping acts to increase the pairing interaction and the self-energy simultaneously, but that the former effect supersedes the latter and enhances the superconductivity. The inter-layer pair hopping considered here is for off-site pairs, for which we discuss the effect of retaining SU(2) symmetry, along with how the the sign of the pair hopping determines the relative configuration of d-waves between the adjacent layers.

cond-mat.supr-con↗