arXiv subjects

Masayuki Ochi

Publications and source records attributed to Masayuki Ochi.

At least 55 records · Page 3Linked to original sources

arXiv2021

First-principles study on the electrical resistivity in zirconium dichalcogenides with multi-valley bands: mode-resolved analysis of electron-phonon scattering

Based on the first-principles calculations, we study the electron-phonon scattering effect on the resistivity in the zirconium dichalcogenides, $\text{Zr}_{}\text{S}_{2}$ and $\text{Zr}_{}\text{Se}_{2}$, whose electronic band structures possess multiple valleys at conduction band minimum. The computed resistivity exhibits non-linear temperature dependence, especially for $\text{Zr}_{}\text{S}_{2}$, which is also experimentally observed on some TMDCs such as $\text{Ti}_{}\text{S}_{2}$ and $\text{Zr}_{}\text{Se}_{2}$. By performing the decomposition of the contributions of scattering processes, we find that the intra-valley scattering by acoustic phonons mainly contributes to the resistivity around 50 K. Moreover, the contribution of the intra-valley scattering by optical phonons becomes dominant even above 80 K, which is a sufficiently low temperature compared with their frequencies. By contrast, the effect of the inter-valley scattering is found to be not significant. Our study identifies the characteristic scattering channels in the resistivity of the zirconium dichalcogenides, which provides critical knowledge to microscopically understand electron transport in systems with multi-valley band structure.

cond-mat.mtrl-sci↗

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

Tunable spin-valley coupling in layered polar Dirac metals

In non-centrosymmetric metals, spin-orbit coupling (SOC) induces momentum-dependent spin polarization at the Fermi surfaces. This is exemplified by the valley-contrasting spin polarization in monolayer transition metal dichalcogenides (TMDCs) with in-plane inversion asymmetry. However, the valley configuration of massive Dirac fermions in TMDCs is fixed by the graphene-like structure, which limits the variety of spin-valley coupling. Here, we show that the layered polar metal BaMn$X_2$ ($X =$Bi, Sb) hosts tunable spin-valley-coupled Dirac fermions, which originate from the distorted $X$ square net with in-plane lattice polarization. We found that in spite of the larger SOC, BaMnBi$_2$ has approximately one-tenth the lattice distortion of BaMnSb$_2$, from which a different configuration of spin-polarized Dirac valleys is theoretically predicted. This was experimentally observed as a clear difference in the Shubnikov-de Haas oscillation at high fields between the two materials. The chemically tunable spin-valley coupling in BaMn$X_2$ makes it a promising material for various spin-valleytronic devices.

cond-mat.str-el↗

arXiv2021

Enhancing thermopower and Nernst signal of high-mobility Dirac carriers by Fermi level tuning in the layered magnet EuMnBi$_2$

Dirac/Weyl semimetals hosting linearly-dispersing bands have received recent attention for potential thermoelectric applications, since their ultrahigh-mobility carriers could generate large thermoelectric and Nernst power factors. To optimize these efficiencies, the Fermi energy needs to be chemically controlled in a wide range, which is generally difficult in bulk materials because of disorder effects from the substituted ions. Here it is shown that the Fermi energy is tunable across the Dirac point for layered magnet EuMnBi$_2$ by partially substituting Gd$^{3+}$ for Eu$^{2+}$ in the insulating block layer, which dopes electrons into the Dirac fermion layer without degrading the mobility. Clear quantum oscillation observed even in the doped samples allows us to quantitatively estimate the Fermi energy shift and optimize the power factor (exceeding 100 $μ$W/K$^2$cm at low temperatures) in combination with the first-principles calculation. Furthermore, it is shown that Nernst signal steeply increases with decreasing carrier density beyond a simple theoretical prediction, which likely originates from the field-induced gap reduction of the Dirac band due to the exchange interaction with the Eu moments. Thus, the magnetic block layer provides high controllability for the Dirac fermions in EuMnBi$_2$, which would make this series of materials an appealing platform for novel transport phenomena.

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↗

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

Epitaxial stabilization of SrCu$_3$O$_4$ with infinite Cu$_{3/2}$O$_2$ layers

We report the epitaxial thin film synthesis of SrCu$_3$O$_4$ with infinitely stacked Cu$_3$O$_4$ layers composed of edge-sharing CuO$_4$ square-planes, using molecular beam epitaxy. Experimental and theoretical characterizations showed that this material is a metastable phase that can exist by applying tensile biaxial strain from the (001)-SrTiO$_3$ substrate. SrCu$_3$O$_4$ shows an insulating electrical resistivity in accordance with the Cu$^{2+}$ valence state revealed X-ray photoelectron spectroscopy. First-principles calculations also indicated that the unoccupied $d_{3z^2-r^2}$ band becomes substantially stabilized owing to the absence of apical anions, in contrast to $A_2$Cu$_3$O$_4$Cl$_2$ ($A = $Sr, Ba) with an $A_2$Cl$_2$ block layer and therefore a trans-CuO$_4$Cl$_2$ octahedron. These results suggest that SrCu$_3$O$_4$ is a suitable parent material for electron-doped superconductivity based on the Cu$_3$O$_4$ plane.

cond-mat.mtrl-sci↗

arXiv2020

Hidden Ladder in SrMoO$_3$/SrTiO$_3$ Superlattices: Experiments and Theoretical Calculations

A double-layered perovskite oxide Sr$_3$Mo$_2$O$_7$ is considered a "hidden ladder" system with wide and narrow bands near the Fermi level, for which high-$T_{\rm c}$ superconductivity is expected. However, the difficulty in synthesis, especially in the preparation of samples without oxygen deficiency, can hinder the observation of superconductivity. In this study, we constructed a double-layer SrMoO$_3$ block through artificial superlattices with the insulating SrTiO$_3$ block, (SrMoO$_3$)$_m$/(SrTiO$_3$)$_t$ ($m = 2, 4$; $t = 4$). First-principles calculations for bilayered SrMoO$_3$ ($m = 2$) exhibit a wide-narrow band structure near the Fermi level, which bears a close resemblance to Sr$_3$Mo$_2$O$_7$. The dispersion along the $k_z$ direction is strongly suppressed by increasing the number of the SrTiO$_3$ layers, $t$. However, no superconductivity is observed down to 0.1 K. We discuss the absence of the superconductivity for the present films on the basis of results of scanning transmission electron microscopy and band structure calculations.

cond-mat.str-el↗

arXiv2020

Designing nickelate superconductors with $d^8$ configuration exploiting mixed-anion strategy

Inspired by a recently proposed superconducting mechanism for a new cuprate superconductor Ba$_2$CuO$_{3+δ}$, we theoretically design an unconventional nickelate superconductor with $d^8$ electron configuration. Our strategy is to enlarge the on-site energy difference between $3d_{x^2-y^2}$ and other $3d$ orbitals by adopting halogens or hydrogen as out-of-plane anions, so that the $3d$ bands other than $d_{x^-y^2}$ lie just below the Fermi level for the $d^8$ configuration, acting as incipient bands that enhance superconductivity. We also discuss a possible relevance of the present proposal to the recently discovered superconductor (Nd,Sr)NiO$_2$.

cond-mat.supr-con↗

arXiv2020

Quantifying the stability of the anion ordering in SrVO$_2$H

We investigate a text-book mixed-anion compound SrVO$_2$H using first-principles calculation, to theoretically pin down the factors that stabilize its anion ordering. We find that the $trans$ preference by the characteristic crystal field in the VO$_4$H$_2$ octahedron in addition to a coherent shrinkage along the V-H-V direction, taking place when such direction is consistent among neighboring hydrogens, stabilize the anion ordering observed in experiment. Our study gives an important clue for controlling the anion ordering in transition metal oxyhydrides.

cond-mat.mtrl-sci↗

arXiv2020

Superconducting mechanism for the cuprate Ba$_2$CuO$_{3+δ}$ based on a multiorbital Lieb lattice model

For the recently discovered cuprate superconductor $\mathrm{Ba_{2}CuO_{3+δ}}$, we propose a lattice structure which resembles the model considered by Lieb to represent the vastly oxygen-deficient material. We first investigate the stability of the Lieb-lattice structure, and then construct a multiorbital Hubbard model based on first-principles calculation. By applying the fluctuation-exchange approximation to the model and solving the linearized Eliashberg equation, we show that $s$-wave and $d$-wave pairings closely compete with each other, and, more interestingly, that the intra-orbital and inter-orbital pairings coexist. We further show that, if the energy of the $d_{3z^2-r^2}$ band is raised to make it "incipient" with the lower edge of the band close to the Fermi level within a realistic band filling regime, $s\pm$-wave superconductivity is strongly enhanced. We reveal an intriguing relation between the Lieb model and the two-orbital model for the usual K$_2$NiF$_4$ structure where a close competition between $s-$ and $d-$wave pairings is known to occur. The enhanced superconductivity in the present model is further shown to be related to an enhancement found previously in the bilayer Hubbard model with an incipient band.

cond-mat.supr-con↗

arXiv2019

Comparative first-principles study of antiperovskite oxides and nitrides as thermoelectric material: multiple Dirac cones, low-dimensional band dispersion, and high valley degeneracy

We perform a comparative study on thermoelectric performance of antiperovskite oxides $Ae_3Tt$O and nitrides $Ae_3Pn$N ($Ae=$ Ca, Sr, Ba; $Tt=$ Ge, Sn, Pb; $Pn=$ As, Sb, Bi) by means of first-principles calculation. As for the oxides with the cubic structure, Ca$_3$GeO with a sizable band gap exhibits high thermoelectric performance at high temperatures, while Ba$_3$PbO with Dirac cones without the gap is favorable at low temperatures. The latter high performance owes to high valley degeneracy including the multiple Dirac cones and the valleys near the $Γ$ and R points. For the nitrides with the cubic structure, insulator with strong quasi-one-dimensionality exhibits high thermoelectric performance. We also find that the orthorhombic structural distortion sometimes sizably enhances thermoelectric performance, especially for Ba$_3$GeO and Sr$_3$AsN where the high valley degeneracy is realized in the $Pnma$ phase. Our calculation reveals that antioerpvskites offer a fertile playground of various kinds of characteristic electronic structure, which enhance the thermoelectric performance, and provides promising candidates of high-performance thermoelectric materials.

cond-mat.mtrl-sci↗

arXiv2019

First-principles study of LaOPbBiS$_3$ and its analogous compounds as thermoelectric materials

LaOBiPbS$_3$ is a kind of pnictogen-dichalcogenide layered compounds, which have recently been experimentally investigated as thermoelectric materials owing to their low thermal conductivity and high controllability of constituent elements. However, thermoelectric performance of LaOBiPbS$_3$ is at present not very high and that of its analogous compounds remains to be unknown. In this study, we theoretically investigate thermoelectric properties of 24 possible variations of the constituent elements in LaOBiPbS$_3$ from the viewpoint of the electronic structure. We find that some compounds can have much better thermoelectric performance than LaOBiPbS$_3$; in particular, LaOSbPbSe$_3$ is predicted to have a power factor five times as large as that of LaOBiPbS$_3$. Here, the choice of the pnictogen atom (As, Sb, and Bi), of which the low-energy conduction bands mainly consist, correlates with the calculated power factor and the dimensionless figure of merit, $ZT$. Such correlation comes from the fact that the low-dimensionality of the electronic structure, which enhances the density of states near the band edge, strongly depends on the pnictogen atom through, e.g., the strength of the spin-orbit coupling. Moreover, hybridization of the wave functions in the pnictogen-dichalcogenide layer and those in the rock-salt layer plays a key role in gap opening, and thus is important for achieving high thermoelectric performance. In LaOSbPbSe$_3$, such hybridization also pushes up the conduction band bottom, which enhances the density of states near the band edge and thus the power factor.

cond-mat.mtrl-sci↗

arXiv2019

Effective interaction for vanadium oxyhydrides Sr$_{n+1}$V$_n$O$_{2n+1}$H$_n$ ($n=1$ and $n\to\infty$): A constrained-RPA study

Transition metal oxides have been one of the central objects in the studies of electron correlation effects because of their rich variety of physical properties mainly depending on the transition metal element. On the other hand, exploiting the anion degrees of freedom is less popular but can be another promising way to control properties of strongly correlated materials. In particular, oxyhydrides offer a unique playground of strongly correlated low-dimensional electronic structure, where the $s$ orbitals of hydrogen breaks a chemical bond between the cation $t_{2g}$ orbitals. In this study, we evaluate the effective interaction, i.e., the screened Coulomb interaction parameters in low-energy effective models, for vanadium oxyhydrides Sr$_{n+1}$V$_n$O$_{2n+1}$H$_n$ ($n=1,\infty$) using the constrained random-phase approximation (cRPA). We find that the effective interaction in the $t_{2g}$ model, where only the $t_{2g}$ orbitals are explicitly considered, is strongly screened by the $e_g$ bands compared with that for oxides, because the $e_g$ bands are much entangled with the $t_{2g}$ bands in the oxyhydrides. On the other hand, the effective interaction is rather strong in the $d$ model, where all the vanadium $d$ orbitals are explicitly considered, owing to a large energy separation between the V-$d$ bands and the anion bands (O-$p$ and H-$s$), because the O-$p$ states are stabilized by the existence of the hydrogen atoms. These findings suggest that non-trivial and unique correlation effects can take place in vanadium oxyhydrides.

cond-mat.str-el↗

arXiv2019

Hidden kagome-lattice picture and origin of high conductivity in delafossite PtCoO$_2$

We study the electronic structure of delafossite PtCoO$_2$ to elucidate its extremely small resistivity and high mobility. The band exhibits steep dispersion near the Fermi level despite the fact that it is formed mainly by Pt $d$ orbitals that are typically localized. We propose a picture based on two hidden kagome-lattice-like electronic structure: one originating from Pt $s+p_x/p_y$ orbitals, and the other from Pt $d_{3z^2-r^2}+d_{xy}/d_{x^2-y^2}$ orbitals, each placed on the bonds of the triangular lattice. In particular, we find that the underlying Pt $s+p_x/p_y$ bands actually determine the steepness of the original dispersion, so that the large Fermi velocity can be attributed to the large width of the Pt $s+p_x/p_y$ band. More importantly, the kagome-like electronic structure gives rise to "orbital-momentum locking" on the Fermi surface, which reduces the electron scattering by impurities. We conclude that the combination of the large Fermi velocity and the orbital-momentum locking is likely to be the origin of the extremely small resistivity in PtCoO$_2$.

cond-mat.mtrl-sci↗

arXiv2018

Pressure-induced Insulator to Metal Transition of Mixed Valence Compound Ce(O,F)SbS$_{2}$

Transport properties of Ce$_{0.85}$F0.15SbS$_{2}$ and undoped CeOSbS$_{2}$ under high pressure were investigated experimentally and theoretically. Electrical resistivity measurements of the Ce$_{0.85}$F0.15SbS$_{2}$ single crystals were performed under various high pressures using a diamond anvil cell with boron-doped diamond electrodes. The samples showed the insulator to metal transition by applying high pressure up to 30-40 GPa. On the other hand, the undoped CeOSbS$_{2}$ showed almost same transport property with the F-doped sample under high pressure. The valence state analysis using X-ray photoelectron spectroscopy revealed a simple valence state of Ce3+ in Ce$_{0.85}$F0.15SbS$_{2}$ and mixed valence state between Ce3+ and Ce4+ in undoped CeOSbS$_{2}$. The valence fluctuation in Ce carried out the comparable transport nature in the both samples. A band calculation suggests that the undoped CeOSbS$_{2}$ could be metallic under high pressure of 30 GPa in accordance with the experimental results. A superior thermoelectric property of power factor in CeOSbS$_{2}$ was estimated under high pressure around 20 GPa in comparison with that of ambient pressure.

cond-mat.mtrl-sci↗

arXiv2018

Maximally-localized Wannier orbitals and the extended Hubbard model for the twisted bilayer graphene

We develop an effective extended Hubbard model to describe the low-energy electronic properties of the twisted bilayer graphene. By using the Bloch states in the effective continuum model and with the aid of the maximally localized algorithm, we construct the Wannier orbitals and obtain an effective tight-binding model on the emergent honeycomb lattice. We found the Wannier state takes a peculiar three-peak form in which the amplitude maxima are located at the triangle corners surrounding the center. We estimate the direct Coulomb interaction and the exchange interaction between the Wannier states. At the filling of two electrons per super cell, in particular, we find an unexpected coincidence in the direct Coulomb energy between a charge-ordered state and a homogeneous state, which would possibly lead to an unconventional many-body state.

cond-mat.mes-hall↗

arXiv2018

Possible correlated insulating states in magic-angle twisted bilayer graphene under strongly competing interactions

We investigate correlated insulating states in magic-angle twisted bilayer graphene (TBG) by the exact diagonalization method applied to the extended Hubbard model with interaction parameters recently evaluated in the realistic effective model. Our model can handle the competing interactions among Wannier orbitals owing to their significant overlap, which is a crucial but overlooked aspect of the magic-angle TBG. We propose two candidates for the correlated insulating states: spin- and valley-ferromagnetic band insulator and the Dirac semimetallic state for two flavors with peculiar renormalization, where a flavor denotes a combined degree of freedom with spin and valley. One of the important consequences for the latter candidate is that it allows van Hove singularity near half-filling of the whole band structure (i.e. near the Dirac points) to play some role in superconductivity. The consistency between the two flavor degrees of freedom for the Dirac semimetallic state and the two-fold degeneracy of the Landau level observed in the experiment is also noteworthy.

cond-mat.str-el↗