arXiv subjects

Ryotaro Arita

Publications and source records attributed to Ryotaro Arita.

At least 127 records · Page 7Linked to original sources

arXiv2021

Chemical physics of superconductivity in layered yttrium carbide halides from first principles

We perform a thorough first-principles study on superconductivity in yttrium carbide halide Y$_2$$X_2$C$_2$ ($X$=Cl, Br, I) whose maximum transition temperature ($T_{\rm c}$) amounts to $\sim$10 K. A detailed analysis on the optimized crystal structures reveals that the Y$_2$C$_2$ blocks are compressed uniaxially upon the halogen substitution from Cl, Br to I, contrary to the monotonic expansion of the lattice vectors. With a nonempirical method based on the density functional theory for superconductors within the conventional phonon mechanism, we successfully reproduce the halogen dependence of $T_{\rm c}$. Anomalously enhanced coupling of one C$_2$ libration mode is observed in Y$_2$I$_2$C$_2$, which imply possible departure from the conventional pairing picture. Utilizing the Wannier representation of the electron-phonon coupling, we show that the halogen electronic orbitals and ionic vibrations scarcely contribute to the superconducting pairing. The halogen dependence of this system is hence an indirect effect of the halogen ions through the uniaxial compressive force on the superconducting Y$_2$C$_2$ blocks. We thus establish a quantitatively reliable picture of the superconducting physics of this system, extracting a unique effect of the atomic substitution which is potentially applicable to other superconductors.

cond-mat.supr-con↗

arXiv2021

Fully filling-controlled pyrochlore ruthenates: emergent ferromagnetic-metal state and geometrical Hall effect

Carrier doping to the Mott insulator is essential to produce highly correlated metals with emergent properties. Pyrochlore ruthenates, Pr$_{2}$Ru$_{2}$O$_{7}$ (Ru-$4d$ electron number, $n=4$) and Ca$_{2}$Ru$_{2}$O$_{7}$ ($n=3$), are a Mott insulator and a magnetic bad metal, respectively, due to the strong electron correlation. We investigate magneto-transport properties of (Pr$_{1-x}$Ca$_{x}$)$_{2}$Ru$_{2}$O$_{7}$ in a whole band-filling range, $0<x<1$. With increasing hole-doping $x$, the system undergoes an insulator-metal transition. When Ca$_{2}$Ru$_{2}$O$_{7}$ is doped with electrons ($0.5<x<0.9$), the enhanced coupling among Ru-$4d$ spins produces a ferromagnetic-metal phase with a large anomalous-Hall angle up to 2 %. We discuss the electronic phase transitions in (Pr$_{1-x}$Ca$_{x}$)$_{2}$Ru$_{2}$O$_{7}$ in view of Hund's metal.

cond-mat.str-el↗

arXiv2021

Benchmark for Ab Initio Prediction of Magnetic Structures based on Cluster-Multipole Theory

The cluster multipole (CMP) expansion for magnetic structures provides a scheme to systematically generate candidate magnetic structures specifically including noncollinear magnetic configurations adapted to the crystal symmetry of a given material. A comparison with the experimental data collected on MAGNDATA shows that the most stable magnetic configurations in nature are linear combinations of only few CMPs. Furthermore, a high-throughput calculation for all candidate magnetic structures is performed in the framework of spin-density functional theory (SDFT). We benchmark the predictive power of CMP+SDFT with $2935$ calculations, which show that (i) the CMP expansion administers an exhaustive list of candidate magnetic structures, (ii) CMP+SDFT can narrow down the possible magnetic configurations to a handful of computed configurations, and (iii) SDFT reproduces the experimental magnetic configurations with an accuracy of $\pm0.5\,μ_\text{B}$. For a subset the impact of on-site Coulomb repulsion $U$ is investigated by means of $1545$ CMP+SDFT+U calculations revealing no further improvement on the predictive power.

cond-mat.mtrl-sci↗

arXiv2021

First-Principles Design of Halide-Reduced Electrides: Magnetism and Topological Phases

We propose a design scheme for potential electrides derived from conventional materials. Starting with rare-earth-based ternary halides, we exclude halogens and perform global structure optimization to obtain thermodynamically stable or metastable phases but having an excess of electrons confined inside interstitial cavities. Then, spin-polarized interstitial states are induced by chemical substitution with magnetic lanthanides. To demonstrate the capability of our approach, we test with 11 ternary halides and successfully predict 30 stable and metastable phases of nonmagnetic electrides subject to 3 different stoichiometric categories, and successively 28 magnetic electrides via chemical substitution with Gd. 56 out of these 58 designed electrides are discovered for the first time. Two electride systems, the monoclinic $A$C ($A=$ La, Gd) and the orthorhombic $A_2$Ge ($A=$ Y, Gd), are thoroughly studied to exemplify the set of predicted crystals. Interestingly, both systems turn out to be topological nodal line electrides (TNLE) in the absence of spin-orbit coupling and manifest spin-polarized interstitial states in the case of $A=$ Gd. Our work establishes a novel computational approach of functional electrides design and highlights the magnetism and topological phases embedded in electrides.

cond-mat.mtrl-sci↗

arXiv2021

Material design with the van der Waals stacking of bismuth-halide chains realizing a higher-order topological insulator

The van der Waals (vdW) materials with low dimensions have been extensively studied as a platform to generate exotic quantum properties. Advancing this view, a great deal of attention is currently paid to topological quantum materials with vdW structures. Here, we provide a new concept of designing topological materials by the vdW stacking of quantum spin Hall insulators (QSHIs). Most interestingly, a slight shift of inversion center in the unit cell caused by a modification of stacking is found to induce the topological variation from a trivial insulator to a higher-order topological insulator (HOTI). Based on that, we present the first experimental realization of a HOTI by investigating a bismuth bromide Bi4Br4 with angle-resolved photoemission spectroscopy (ARPES). The unique feature in bismuth halides capable of selecting various topology only by differently stacking chains, combined with the great advantage of the vdW structure, offers a fascinating playground for engineering topologically non-trivial edge-states toward future spintronics applications.

cond-mat.mtrl-sci↗

arXiv2021

Geometrical Hall effect and momentum-space Berry curvature from spin-reversed band pairs

When nanometric, noncoplanar spin textures with scalar spin chirality (SSC) are coupled to itinerant electrons, they endow the quasiparticle wavefunctions with a gauge field, termed Berry curvature, in a way that bears analogy to relativistic spin-orbit coupling (SOC). The resulting deflection of moving charge carriers is termed geometrical (or topological) Hall effect. Previous experimental studies modeled this signal as a real-space motion of wavepackets under the influence of a quantum-mechanical phase. In contrast, we here compare the modification of Bloch waves themselves, and of their energy dispersion, due to SOC and SSC. Using the canted pyrochlore ferromagnet Nd$_2$Mo$_2$O$_7$ as a model compound, our transport experiments and first-principle calculations show that SOC impartially mixes electronic bands with equal or opposite spin, while SSC is much more effective for opposite spin band pairs.

cond-mat.str-el↗

arXiv2020

Metal-to-insulator transition in Pt-doped TiSe$_2$ driven by emergent network of narrow transport channels

Metal-to-insulator transitions (MIT) can be driven by a number of different mechanisms, each resulting in a different type of insulator -- Change in chemical potential can induce a transition from a metal to a band insulator; strong correlations can drive a metal into a Mott insulator with an energy gap; an Anderson transition, on the other hand, due to disorder leads to a localized insulator without a gap in the spectrum. Here we report the discovery of an alternative route for MIT driven by the creation of a network of narrow channels. Transport data on Pt substituted for Ti in TiSe$_2$ shows a dramatic increase of resistivity by five orders of magnitude for few % of Pt substitution, with a power-law dependence of the temperature-dependent resistivity $ρ(T)$. Our scanning tunneling microscopy data show that Pt induces an irregular network of nanometer-thick domain walls (DWs) of charge density wave (CDW) order, which pull charge carriers out of the bulk and into the DWs. While the CDW domains are gapped, the charges confined to the narrow DWs interact strongly, with pseudogap-like suppression in the local density of states, even when they were weakly interacting in the bulk, and scatter at the DW network interconnects thereby generating the highly resistive state. Angle-resolved photoemission spectroscopy spectra exhibit pseudogap behavior corroborating the spatial coexistence of gapped domains and narrow domain walls with excess charge carriers.

cond-mat.str-el↗

arXiv2020

Gate-controlled BCS-BEC crossover in a two-dimensional superconductor

The Bardeen-Cooper-Schrieffer (BCS) condensation and the Bose-Einstein condensation (BEC) are the two extreme limits of the ground state of the paired fermion systems. We report crossover behavior from the BCS condensation to the BEC realized in the two-dimensional (2D) superconductor, electron doped layered material ZrNCl. The phase diagram, established by simultaneous experiments of resistivity and tunneling spectra under the ionic gating, demonstrates the pseudogap phase at the low doping regime. In the low carrier density limit, $T_{\rm BKT}$ (Berezinskii-Kosterlitz-Thouless transition temperature for 2D superconductors) scales as $T_{\rm BKT}/T_{\rm F} = 0.12$, where $T_{\rm F}$ is the Fermi temperature, which is consistent with the theoretical upper bound expected in the BCS-BEC crossover regime. The present results indicate that the gate-doped semiconductor provides an ideal platform for the 2D BCS-BEC crossover without any added complexity, such as magnetic orders and density waves.

cond-mat.supr-con↗

arXiv2020

Anomalous transport due to Weyl fermions in the chiral antiferromagnets Mn$_3$$X$, $X$ = Sn, Ge

The recent discoveries of strikingly large zero-field Hall and Nernst effects in antiferromagnets Mn$_3$$X$, ($X$ = Sn, Ge) have brought the study of magnetic topological states to the forefront of condensed matter research and technological innovation. These effects are considered fingerprints of Weyl nodes residing near the Fermi energy, promoting Mn$_3$$X$, ($X$ = Sn, Ge) as a fascinating platform to explore the elusive magnetic Weyl fermions. In this review, we provide recent updates on the insights drawn from experimental and theoretical studies of Mn$_3$$X$, ($X$ = Sn, Ge) by combining previous reports with our new, comprehensive set of transport measurements of high-quality Mn$_3$Sn and Mn$_3$Ge single crystals. In particular, we report magnetotransport signatures specific to chiral anomalies in Mn$_3$Ge and planar Hall effect in Mn$_3$Sn, which have not yet been found in earlier studies. The results summarized here indicate the essential role of magnetic Weyl fermions in producing the large transverse responses in the absence of magnetization.

cond-mat.mtrl-sci↗

arXiv2020

Origin of anomalous temperature dependence of Nernst effect in narrow-gap semiconductors

Based on the Boltzmann transport theory, we study the origin of the anomalous temperature dependence of the Nernst coefficient ($ν$) due to the phonon-drag mechanism. For narrow-gap semiconductors, we find that there are two characteristic temperatures at which a noticeable peak structure appears in $ν$. Contrarily, the Seebeck coefficient ($S$) always has only one peak. While the breakdown of the Sondheimer cancellation due to the momentum-dependence of the electron relaxation time is essential for the peak in $ν$ at low $T$, the contribution of the valence band to the phonon-drag current is essential for the peak at higher $T$. By considering this mechanism, we successfully reproduce $ν$ and $S$ of FeSb$_2$ for which a gigantic phonon-drag effect is observed experimentally.

cond-mat.mtrl-sci↗

arXiv2020

Imaging the coupling between itinerant electrons and localised moments in the centrosymmetric skyrmion magnet GdRu2Si2

Magnetic skyrmions were thought to be stabilised only in inversion-symmetry breaking structures, but skyrmion lattices were recently discovered in inversion symmetric Gd-based compounds, spurring questions of the stabilisationmechanism. A natural consequence of a recent theoretical proposal, a coupling between itinerant electrons and localised magnetic moments, is that the skyrmions are amenable to detection using even non-magnetic probes such as spectroscopic-imaging scanning tunnellingmicroscopy (SI-STM). Here SI-STM observations of GdRu$_2$Si$_2$ reveal patterns in the local density of states that indeed vary with the underlying magnetic structures. These patterns are qualitatively reproduced by model calculations which assume exchange coupling between itinerant electrons and localised moments. These findings provide a clue to understand the skyrmion formation mechanism in GdRu$_2$Si$_2$.

cond-mat.str-el↗

arXiv2020

Competing spin modulations in a magnetically frustrated semimetal EuCuSb

The competing magnetic ground states of the itinerant magnet EuCuSb, which has a hexagonal layered structure, were studied via magnetization, resistivity, and neutron diffraction measurements on single-crystal samples. EuCuSb has a three-dimensional semimetallic band structure as confirmed by band calculation and angle-resolved photoelectron spectroscopy, consistent with the nearly isotropic metallic conductivity in the paramagnetic state. However, below the antiferromagnetic transition temperature of TN1 (8.5 K), the resistivity, especially along the hexagonal axis, increases significantly. This implies the emergence of anisotropic magnetic ordering coupled to the conducting electrons. Neutron diffraction measurements show that the Eu spins, which order ferromagnetically within each layer, are collinearly modulated (up-up-down-down) along the hexagonal axis below TN1, followed by the partial emergence of helical spin modulation below TN2 (6 K). Based on the observation of anomalous magnetoresistance with hysteretic behavior, we discuss the competing nature of the ground state inherent in a frustrated Heisenberg-like spin system with a centrosymmetric structure.

cond-mat.str-el↗

arXiv2020

Reaching room temperature superconductivity by optimizing doping in LaH$_{10}$?

Intuitively, doping represents one of the most promising avenues for optimization of best prospect superconductors (SC) such as conventional high-pressure SCs with record critical temperatures. However, doping at high pressure (HP) is very challenging, and there is not a proved route to achieve it in a controlled fashion. Aided by computing simulations, we show that it may be plausible to start by alloying primary materials and subsequently incorporate high ratios of hydrogen at moderates pressures ($\approx$1.5 Mbar). Our theoretical results evidence the possibility to tune the electronic structure of LaH$_{10}$, increase the density of states at the Fermi level by doping of various elements and hence change their superconducting properties. We found aluminium to increase the occupation at the Fermi level by more than 30 %. Incorporation of other elements such as Si, Ge, H, Ir, Ca, and others with a varying percentage also play in favour to tune the electronic structure. More importantly, these predictions lie in experimentally attainable doping levels. Also, for the first time, we shed light on how the formation of defects and vacancies influence on the electronic structure of a HP-hydride superconductor. The concepts presented in this work can be extended to other high-pressure, hydrogen-based superconductors such as H$_3$S. Arguably, doping is one of the promising paths to reach room-temperature superconductivity, a Holy grail of condensed matter physics.

cond-mat.supr-con↗

arXiv2020

Magnetic exchange coupling in cuprate-analog $d^9$ nickelates

Motivated by the recent discovery of superconductivity in doped NdNiO$_2$, we study the magnetic exchange interaction $J$ in layered $d^9$ nickelates from first principles. The mother compounds of the high-$T_{\rm c}$ cuprates belong to the charge-transfer regime in the Zaanen-Sawatzky-Allen diagram and have $J$ larger than 100 meV. While this feature makes the cuprates very different from other transition metal oxides, it is of great interest whether layered $d^9$ nickelates can also have such a large $J$. However, one complexity is that NdNiO$_2$ is not a Mott insulator due to carrier doping from the block layer. To compare the cuprates and $d^9$ nickelates on an equal basis, we study RbCa$_2$NiO$_3$ and $A_{2}$NiO$_{2}$Br$_2$ ($A$: a cation with the valence of $2.5+$), which were recently designed theoretically by block-layer engineering. These nickelates are free from the self-doping effect and belong to the Mott-Hubbard regime. We show that these nickelates share a common thread with the high-$T_{\rm c}$ cuprates in that they also have a significant exchange interaction $J$ as large as about 100 meV.

cond-mat.str-el↗

arXiv2020

Enhancement of transverse thermoelectric conductivity originating from stationary points in nodal line

Motivated by the recent discovery of a large anomalous Nernst effect in Co$_2$MnGa, Fe$_3X$ ($X$=Al, Ga) and Co$_3$Sn$_2$S$_2$, we performed a first-principles study to clarify the origin of the enhancement of the transverse thermoelectric conductivity ($α_{ij}$) in these ferromagnets. The intrinsic contribution to $α_{ij}$ can be understood in terms of the Berry curvature ($Ω$) around the Fermi level, and $Ω$ is singularly large along nodal lines (which are gapless in the absence of the spin-orbit coupling) in the Brillouin zone. We find that not only the Weyl points but also stationary points in the energy dispersion of the nodal lines play a crucial role. The stationary points make sharp peaks in the density of states projected onto the nodal line, clearly identifying the characteristic Fermi energies at which $α_{ij}$ is most dramatically enhanced. We also find that $α_{ij}/T$ breaks the Mott relation and show a peculiar temperature dependence at these energies. The present results suggest that the stationary points will give us a useful guiding principle to design magnets showing a large anomalous Nernst effect.

cond-mat.mtrl-sci↗

arXiv2020

Superconductivity in Uniquely Strained RuO$_{2}$ Films

We report strain engineering of superconductivity in RuO$_2$ singlecrystalline films, which are epitaxially grown on rutile TiO$_2$ and MgF$_2$ substrates with various crystal orientations. Systematic mappings between the superconducting transition temperature and the lattice parameters reveal that shortening of specific ruthenium-oxygen bonds is a common feature among the superconducting RuO$_2$ films. Ab initio calculations of electronic and phononic structures for the strained RuO$_2$ films suggest the importance of soft phonon modes for emergence of the superconductivity. The findings indicate that simple transition metal oxides such as with the rutile structure may be suitable for further exploring superconductivity by controlling phonon modes through the epitaxial strain.

cond-mat.supr-con↗

arXiv2020

Nickelate superconductors -- a renaissance of the one-band Hubbard model

Following the discovery of superconductivity in the cuprates and the seminal work by Anderson, the theoretical efforts to understand high-temperature superconductivity have been focusing to a large extent on a simple model: the one-band Hubbard model. However, superconducting cuprates need to be doped, and the doped holes go into the oxygen orbitals. This requires a more elaborate multi-band model such as the three-orbital Emery model. The recently discovered nickelate superconductors appear, at first glance, to be even more complicated multi-orbital systems. Here, we analyse this multi-orbital system and find that it is instead the nickelates which can be described by a one-band Hubbard model, albeit with an additional electron reservoir and only around the superconducting regime. Our calculations of the critical temperature Tc are in good agreement with experiment, and show that optimal doping is slightly below the 20% Sr-doping of Ref. 11. Even more promising than 3d nickelates are 4d palladates.

cond-mat.supr-con↗

arXiv2020

Topological Nernst effect of the two-dimensional skyrmion lattice

The topological Hall effect (THE) and its thermoelectric counterpart, the topological Nernst effect (TNE), are hallmarks of the skyrmion lattice phase (SkL). We observed the giant TNE of the SkL in centrosymmetric Gd$_2$PdSi$_3$, comparable in magnitude to the largest anomalous Nernst signals in ferromagnets. Significant enhancement (suppression) of the THE occurs when doping electrons (holes) to Gd$_2$PdSi$_3$. On the electron-doped side, the topological Hall conductivity approaches the characteristic threshold $\sim 1000\,\left(\mathrm{Ωcm}\right)^{-1}$ for the intrinsic regime. We use the filling-controlled samples to confirm Mott's relation between TNE and THE and discuss the importance of Gd-5d orbitals for transport in this compound.

cond-mat.str-el↗