arXiv subjects

Ryotaro Arita

Publications and source records attributed to Ryotaro Arita.

At least 109 records · Page 6Linked to original sources

arXiv2022

Superconductivity in infinite-layer nickelates

The recent discovery of the superconductivity in the doped infinite layer nickelates $R$NiO$_2$ ($R$=La, Pr, Nd) is of great interest since the nickelates are isostructural to doped (Ca,Sr)CuO$_2$ having superconducting transition temperature ($T_{\rm c}$) of about 110 K. Verifying the commonalities and differences between these oxides will certainly give a new insight into the mechanism of high $T_{\rm c}$ superconductivity in correlated electron systems. In this paper, we review experimental and theoretical works on this new superconductor and discuss the future perspectives for the "nickel age" of superconductivity.

cond-mat.supr-con↗

arXiv2022

Fermi surface expansion above critical temperature in a Hund ferromagnet

Using a cluster extension of the dynamical mean-field theory, we show that strongly correlated metals subject to Hund's physics exhibit significant electronic structure modulations above magnetic transition temperatures. In particular, in a ferromagnet having a large local moment due to Hund's coupling (Hund's ferromagnet), the Fermi surface expands even above the Curie temperature ($T_{\rm C}$) as if a spin polarization occurred. Behind this phenomenon, effective ``Hund's physics'' works in momentum space, originating from ferromagnetic fluctuations in the strong coupling regime. The resulting significantly momentum-dependent (spatially nonlocal) electron correlations induce an electronic structure reconstruction involving a Fermi-surface volume change and a redistribution of the momentum-space occupation. Our finding will give a deeper insight into the physics of Hund's ferromagnets above $T_{\rm C}$.

cond-mat.str-el↗

arXiv2022

$\textit{Ab initio}$ downfolding based on the GW approximation for infinite-layer nickelates

We derive an effective three-orbital model for the infinite-layer nickelates based on the band structure obtained by the GW approximation (GWA), where we consider the Ni 3$d_{x^2-y^2}$ and O 2$p$ orbitals forming the $σ$-bond. In the GWA, the self-energy correction to the local density approximation (LDA) increases the energy difference between Ni $3d_{x^2-y^2}$ and O $2p$, which reduces the bandwidth of the antibonding 3$d_{x^2-y^2}$ orbitals. The isolation of the Ni $3d_{x^2-y^2}$ around the Fermi level suppresses the screening effect. As a result, the correlation effect becomes more significant than that in the model constructed by the LDA-based downfolding. Furthermore, the Mott-Hubbard type character is enhanced in the GWA-based effective model, because the charge-transfer energy increases more rapidly compared to the increase in the interaction parameters.

cond-mat.str-el↗

arXiv2022

Magnetic structures and electronic properties of cubic-pyrochlore ruthenates from first principles

The magnetic ground states of $R_2$Ru$_2$O$_7$ and $A_2$Ru$_2$O$_7$ with $R=$ Pr, Gd, Ho, and Er, as well as $A=$ Ca, Cd are predicted devising a combination of the cluster-multipole (CMP) theory and spin-density-functional theory (SDFT). The strong electronic correlation effects are estimated by the constrained-random-phase approximation (cRPA) and taken into account within the dynamical-mean-field theory (DMFT). The target compounds feature $d$-orbital magnetism on Ru$^{4+}$ and Ru$^{5+}$ ions for $R$ and $A$, respectively, as well as $f$-orbital magnetism on the $R$ site, which leads to an intriguing interplay of magnetic interactions in a strongly correlated system. We find CMP+SDFT is capable of describing the magnetic ground states in these compounds. The cRPA captures a difference in the screening strength between $R_2$Ru$_2$O$_7$ and $A_2$Ru$_2$O$_7$ compounds, which leads to a qualitative and quantitative understanding of the electronic properties within DMFT.

cond-mat.str-el↗

arXiv2022

Hyperuniform electron distributions controlled by electron interactions in quasicrystal

We study how the electron-electron interactions influence the charge distributions in the metallic state of quasicrystals. As a simple theoretical model, we introduce an extended Hubbard model on the Penrose lattice, and numerically solve the model (up to $\sim1.4$ million sites) within the Hartree-Fock approximation. Because each site on the quasiperiodic lattice has a different local geometry, the Coulomb interaction, in particular the intersite one, works in a site-dependent way, leading to a nontrivial redistribution of the charge. The resultant charge distribution patterns are not multifractal but characterized by hyperuniformity, which offers a measure to distinguish various inhomogeneous but ordered distributions. We clarify how the electron interactions alter the order metric of the hyperuniformity, revealing that the intersite interaction considerably affects the hyperuniformity in particular on the electron-rich side.

cond-mat.str-el↗

arXiv2022

Generation of modulated magnetic structure based on cluster multipole: Application to $α$-Mn and Co$M_3$S$_6$

We present a systematic method to automatically generate symmetry-adapted magnetic structures for given crystal structure and general propagation vector k as an efficient approach of the analysis of complex modulated magnetic structures. The method is developed as an extension of the generation scheme based on multipole expansion, which was demonstrated only for the propagation vector k=0 [M.-T. Suzuki et al., Phys. Rev. B 99, 174407 (2019)]. The symmetry-adapted magnetic structures characterized with an ordering vector k are obtained by mapping the multipole magnetic alignments on a virtual cluster to the periodic crystal structure with the phase factor for the wave vector k. This method provides all magnetic bases compatible with irreducible representations under k-group for given crystal structure and wave vector k. Multiple-k magnetic structures are derived from superposition of single-k magnetic bases related with space group symmetry. We apply the scheme to deduce the magnetic structures of $α$-Mn and Co$M_{3}$S$_6$ (M = Nb, Ta), in which large anomalous Hall effect has recently been observed in antiferromagnetic phases, and identify the magnetic structures inducing anomalous Hall effect without net magnetization. The physical phenomena originating from emergent multipoles in the ordered phases are also discussed based on the Landau theory.

cond-mat.str-el↗

arXiv2022

Phase diagram of nickelate superconductors calculated by dynamical vertex approximation

We review the electronic structure of nickelate superconductors with and without effects of electronic correlations. As a minimal model we identify the one-band Hubbard model for the Ni 3$d_{x^2-y^2}$ orbital plus a pocket around the $A$-momentum. The latter however merely acts as a decoupled electron reservoir. This reservoir makes a careful translation from {nominal} Sr-doping to the doping of the one-band Hubbard model mandatory. Our dynamical mean-field theory calculations, in part already supported by experiment, indicate that the $Γ$ pocket, Nd 4$f$ orbitals, oxygen 2$p$ and {the} other Ni 3$d$ orbitals are not relevant in the superconducting doping regime. The physics is completely different if topotactic hydrogen is present or the oxygen reduction is incomplete. Then, a two-band physics hosted by the Ni 3$d_{x^2-y^2}$ and 3$d_{3z^2-r^2}$ orbitals emerges. Based on our minimal modeling we calculated the superconducting $T_c$ vs. Sr-doping $x$ phase diagram prior to experiment using the dynamical vertex approximation. For such a notoriously difficult to determine quantity as $T_c$, the agreement with experiment is astonishingly good. The prediction that $T_c$ is enhanced with pressure or compressive strain, has been confirmed experimentally as well. This supports that the one-band Hubbard model plus an electron reservoir is the appropriate minimal model.

cond-mat.supr-con↗

arXiv2021

Skyrmion-size dependence of the topological Hall effect: A real-space calculation

Motivated by the recent discoveries of magnets harboring short-pitch skyrmion lattices, we investigate the skyrmion-size dependence of the topological Hall effect. By means of large-scale real-space calculations, we find that the Hall conductivity takes its extreme value in the crossover region where both the real-space and momentum-space Berry curvature play a crucial role. We also investigate how the optimum skyrmion size ($λ_{\rm sk}^*$) depends on the lifetime of itinerant electrons ($τ$) and coupling constant between electrons and localized spins ($J$). For the former, we show that $λ_{\rm sk}^{*}$ is proportional to $\sqrtτ$, which indicates that $λ_{\rm sk}^{*}$ is much less sensitive to $τ$ than the conventional expectation that $λ_{\rm sk}^{*}$ is proportional to the mean-free path $\propto τ$. For the latter, we show that the non-adiabaticity considerably suppresses the topological Hall effect when the time scale determined by the skyrmion size and Fermi velocity is shorter than $1/J$. However, its effect on $λ_{\rm sk}^{*}$ is not so siginificant and $λ_{\rm sk}^{*}$ is about ten times the lattice constant in a wide range of $J$ and $τ$.

cond-mat.mes-hall↗

arXiv2021

Wannier-based implementation of the coherent potential approximation with applications to Fe-based transition-metal alloys

We develop a formulation of the coherent potential approximation (CPA) on the basis of the Wannier representation to develop a computationally efficient method for the treatment of homogeneous random alloys that is independent on the applied first-principles electric structure code. To verify the performance of this CPA implementation within the Wannier representation, we examine the Bloch spectral function, the density of states (DOS), and the magnetic moment in Fe-based transition-metal alloys Fe-X (X = V, Co, Ni, and Cu), and compare the results with those of the well-established CPA implementation based on the KKR Green's function method. The Wannier-CPA and the KKR-CPA lead to results very close to each other. The presented Wannier-CPA method has a wide potential applicability to other physical quantities and large compound systems because of its low computational effort required.

cond-mat.mtrl-sci↗

arXiv2021

Correlations turn electronic structure of finite-layer nickelates upside down

Motivated by the recent discovery of superconductivity in the pentalayer nickelate Nd$_6$Ni$_5$O$_{12}$ [Nature Materials 10.1038], we calculate its electronic structure and superconducting critical temperature. We find that electronic correlations are essential for pushing Nd$_6$Ni$_5$O$_{12}$ into the superconducting doping range as they shift the electron pockets above the Fermi energy. As a consequence, Nd$_6$Ni$_5$O$_{12}$ can be described with a single $d_{x^2-y^2}$ orbital per Ni. Instead, for the bilayer nickelate Nd$_3$Ni$_2$O$_6$ we find correlations to drive the system into a three-orbital regime also involving the Ni $d_{xz,yz}$ states. We suggest, however, that single-orbital physics with optimal doping can be restored by substituting 60% of the trivalent Nd or La by tetravalent Zr.

cond-mat.supr-con↗

arXiv2021

Giant effective damping of octupole oscillation in an antiferromagnetic Weyl semimetal

A magnetic Weyl semimetal is a recent focus of extensive research as it may exhibit large and robust transport phenomena associated with topologically protected Weyl points in momentum space. Since a magnetic texture provides a handle for the configuration of the Weyl points and its transport response, understanding of magnetic dynamics should form a basis of future control of a topological magnet. Mn3Sn is an example of an antiferromagnetic Weyl semimetal that exhibits a large response comparable to the one observed in ferromagnets despite a vanishingly small magnetization. The non-collinear spin order in Mn3Sn can be viewed as a ferroic order of cluster magnetic octupole and breaks the time-reversal symmetry, stabilizing Weyl points and the significantly enhanced Berry curvature near the Fermi energy. Here we report our first observation of time-resolved octupole oscillation in Mn3Sn. In particular, we find the giant effective damping of the octupole dynamics, and it is feasible to conduct an ultrafast switching at < 10 ps, a hundred times faster than the case of spin-magnetization in a ferromagnet. Moreover, high domain wall velocity over 10 km/s is theoretically predicted. Our work paves the path towards realizing ultrafast electronic devices using the topological antiferromagnet.

cond-mat.mtrl-sci↗

arXiv2021

Efficient ab initio Migdal-Eliashberg calculation considering the retardation effect in phonon-mediated superconductors

We formulate an efficient scheme to perform Migdal-Eliashberg calculation considering the retardation effect from first principles. While the conventional approach requires a huge number of Matsubara frequencies, we show that the intermediate representation of the Green's function [H. Shinaoka et al., Phys. Rev. B 96, 035147 (2017)] dramatically reduces the numerical cost to solve the linearized gap equation. Without introducing any empirical parameter, we demonstrate that we can successfully reproduce the experimental superconducting transition temperature of elemental Nb ($\sim 10$ K) very accurately. The present result indicates that our approach has a superior performance for many superconductors for which $T_{\rm c}$ is lower than ${\mathcal O}(10)$ K

cond-mat.supr-con↗

arXiv2021

Visualization of the strain-induced topological phase transition in a quasi-one-dimensional superconductor TaSe3

Control of the phase transition from topological to normal insulators can allow for an on/off switching of spin current. While topological phase transitions have been realized by elemental substitution in semiconducting alloys, such an approach requires the preparation of materials with various compositions, thus it is quite far from a feasible device application, which demands a reversible operation. Here we use angle-resolved photoemission spectroscopy (ARPES) and spin-resolved ARPES to visualize the strain-driven band structure evolution of the quasi-1D superconductor TaSe3. We demonstrate that it undergoes reversible strain-induced topological phase transitions from a strong topological insulator phase with spin-polarized, quasi-1D topological surface states, to topologically trivial semimetal and band insulating phases. The quasi-1D superconductor TaSe3 provides a suitable platform for engineering the topological spintronics, for example as an on/off switch for spin current robust against impurity scattering.

cond-mat.mtrl-sci↗

arXiv2021

Efficient fluctuation exchange approach to low-temperature spin fluctuations and superconductivity: from the Hubbard model to Na$_x$CoO$_2\cdot y$H$_2$O

Superconductivity arises mostly at energy and temperature scales that are much smaller than the typical bare electronic energies. Since the computational effort of diagrammatic many-body techniques increases with the number of required Matsubara frequencies and thus with the inverse temperature, phase transitions that occur at low temperatures are typically hard to address numerically. In this work, we implement a fluctuation exchange (FLEX) approach to spin fluctuations and superconductivity using the "intermediate representation basis" (IR) [Shinaoka et al., PRB 96, 2017] for Matsubara Green functions. This FLEX+IR approach is numerically very efficient and enables us to reach temperatures on the order of $10^{-4}$ in units of the electronic band width in multi-orbital systems. After benchmarking the method in the doped repulsive Hubbard model on the square lattice, we study the possibility of spin-fluctuation-mediated superconductivity in the hydrated sodium cobalt material Na$_x$CoO$_2\cdot y$H$_2$O reaching the scale of the experimental transition temperature $T_{\mathrm{c}}=4.5$ K and below.

cond-mat.str-el↗

arXiv2021

Anisotropic superconductivity in topological crystalline metal Pb$_{1/3}$TaS$_2$ with multiple Dirac fermions

Topological crystalline metals/semimetals (TCMs) have stimulated a great research interest, which broaden the classification of topological phases and provide a valuable platform to explore topological superconductivity. Here, we report the discovery of superconductivity and topological features in Pb-intercalated transition-metal dichalcogenide Pb$_{1/3}$TaS$_2$. Systematic measurements indicate that Pb$_{1/3}$TaS$_2$ is a quasi-two-dimensional (q-2D) type-II superconductor ({\em T}$_c \approx$ 2.8 K) with a significantly enhanced anisotropy of upper critical field ($γ_{H_{c2}}$ = $H_{c2}^{ab}/H_{c2}^{c}$ $\approx$ 17). In addition, first-principles calculations reveal that Pb$_{1/3}$TaS$_2$ hosts multiple topological Dirac fermions in the electronic band structure. We discover four groups of Dirac nodal lines on the $k_z = π$ plane and two sets of Dirac points on the rotation/screw axes, which are protected by crystalline symmetries and robust against spin-orbit coupling (SOC). Dirac-cone-like surface states emerge on the (001) surface because of band inversion. Our work shows that the TCM candidate Pb$_{1/3}$TaS$_2$ is a promising arena to study the interplay between superconductivity and topological Dirac fermions.

cond-mat.supr-con↗

arXiv2021

Emergence of spin-orbit coupled ferromagnetic surface state derived from Zak phase in a nonmagnetic insulator FeSi

A chiral compound FeSi is a nonmagnetic narrow-gap insulator, exhibiting peculiar charge and spin dynamics beyond a simple band-structure picture. Those unusual features have been attracting renewed attention from topological aspects. Although a signature of surface conduction was indicated according to size-dependent resistivity in bulk crystals, its existence and topological properties remain elusive. Here we demonstrate an inherent surface ferromagnetic-metal state of FeSi thin films and its strong spin-orbit-coupling (SOC) properties through multiple characterizations of the two-dimensional (2D) conductance, magnetization and spintronic functionality. Terminated covalent-bonding orbitals constitute the polar surface state with momentum-dependent spin textures due to Rashba-type spin splitting, as corroborated by unidirectional magnetoresistance measurements and first-principles calculations. As a consequence of the spin-momentum locking, non-equilibrium spin accumulation causes magnetization switching. These surface properties are closely related to the Zak phase of the bulk band topology. Our findings propose another route to explore noble-metal-free materials for SOC-based spin manipulation.

cond-mat.str-el↗

arXiv2021

Quantum transport observed in films of magnetic topological semimetal EuSb$_2$

We report fabrication of EuSb$_2$ single-crystalline films and investigation of their quantum transport. First-principles calculations demonstrate that EuSb$_2$ is a magnetic topological nodal-line semimetal protected by nonsymmorphic symmetry. Observed Shubnikov-de Haas oscillations with multiple frequency components exhibit small effective masses and two-dimensional field-angle dependence even in a 250 nm thick film, further suggesting possible contributions of surface states. This finding of the high-mobility magnetic topological semimetal will trigger further investigation of exotic quantum transport phenomena by controlling magnetic order in topological semimetal films.

cond-mat.mtrl-sci↗

arXiv2021

Absence of conventional room temperature superconductivity at high pressure in carbon doped H$_3$S

In this work, we show that the same theoretical tools that successfully explain other hydrides systems under pressure seem to be at odds with the recently claimed conventional room temperature superconductivity of the carbonaceous sulfur hydride. We support our conclusions with I) the absence of a dominant low-enthalpy stoichiometry and crystal structure in the ternary phase diagram. II) Only the thermodynamics of C-doping phases appears to be marginally competing in enthalpy against H$_3$S. III) Accurate results of the transition temperature given by ab initio Migdal-Eliashberg calculations differ by more than 110 K to recently theoretical claims explaining the high-temperature superconductivity in carbonaceous-hydrogen sulfide. A novel mechanism of superconductivity or a breakdown of current theories in this system is possibly behind the disagreement.

cond-mat.supr-con↗