arXiv subjects

Hitoshi Mori

Publications and source records attributed to Hitoshi Mori.

16 recordsLinked to original sources

arXiv2026

Electric toroidal octupolar symmetry in pyrite FeS$_2$ probed by Raman optical activity

We report Raman optical activity in pyrite FeS$_2$, which hosts an electric toroidal octupolar symmetry. A clear and reproducible sign reversal of the circular intensity difference is observed between neighboring $\{111\}$ faces under cross-circular polarization. The signal appears only for the doubly degenerate $E_g$ phonon mode and is absent for other modes, consistent with symmetry analysis. First-principles calculations reproduce these features, establishing Raman optical activity as a probe of higher-rank axial multipolar symmetry.

cond-mat.mtrl-sci↗

arXiv2026

Valley-dependent electron-phonon scattering in thermoelectric semimetal Ta$_2$PdSe$_6$

Quasi-one-dimensional transition-metal chalcogenide Ta$_2$PdSe$_6$ is a promising thermoelectric semimetal due to the strong electron-hole asymmetry in the carrier lifetime. However, the microscopic origin of such a strong asymmetry remains unclear. In this study, we theoretically investigate electron-phonon scattering in Ta$_2$PdSe$_6$. There is a soft phonon mode mainly consisting of atomic displacements in PdSe$_4$ chains. This soft mode is strongly coupled with the highest valence band at the $\Gamma$ point, which lies slightly below the Fermi energy, and causes strong electron-phonon scattering. The bottom of the electron pocket energetically overlapped with that band also suffers from strong intervalley scattering, by which the imaginary part of the electron self-energy exhibits a sharp change near the Fermi level. On the other hand, the imaginary part of the self-energy for carriers in the hole pocket shows a moderate energy dependence. Thus, we find that electron-phonon scattering is strongly valley-dependent. Our finding will help us to understand the distinctive transport properties observed in Ta$_2$PdSe$_6$.

cond-mat.mtrl-sci↗

arXiv2025

Dual-circular Raman optical activity of axial multipolar order

Multipolar order, such as octupolar order, is a key concept in condensed matter physics, particularly in light of elusive hidden orders. However, its experimental identification remains challenging due to the absence of direct coupling to conventional external stimuli. In this study, we propose that dual-circular Raman scattering serves as a probe of multipolar anisotropies. By combining symmetry analysis with microscopic calculations, we identify that both time-reversal-even ($\theta$-even) and time-reversal-odd ($\theta$-odd) axial multipolar phases exhibit the sizable Raman optical activity as a direct consequence of multipolar symmetry breaking. The quantitative significance of the proposed response is demonstrated by the first-principles study of pyrite, a prototypical axial octupolar material. Furthermore, we reveal that a multipolar phonon, a three-dimensional and alternating displacement resembling the chiral phonon, plays a vital role in the proposed optical phenomena. Our findings open a pathway for identifying multipolar orders in various materials through dual-circular Raman spectroscopy as a sensitive and versatile probe.

physics.optics↗

arXiv2025

Electron-phonon vertex correction effect in superconducting H3S

The Migdal-Eliashberg (ME) formalism provides a reliable framework for describing phonon-mediated superconductivity in the adiabatic regime, where the electronic Fermi energy exceeds the characteristic phonon energy. In this work, we go beyond this limit by incorporating first-order vertex corrections to the electron-phonon (e-ph) interaction within the Eliashberg formalism and assess their impact on the superconducting properties of H3S and Pb using first-principles calculations. For H3S, where the adiabatic assumption breaks down, we find that vertex corrections to the e-ph coupling are substantial. When combined with phonon anharmonicity and the energy dependence of the electronic density of states, the predicted critical temperature (Tc) is in very good agreement with experimental observations. In contrast, for elemental Pb, where the adiabatic approximation remains valid, vertex corrections have a negligible effect, and the calculated Tc and superconducting gap closely match the predictions of the standard ME formalism. These findings demonstrate the importance of non-adiabatic corrections in strongly coupled high-Tc hydrides and establish a robust first-principles framework for accurately predicting superconducting properties across different regimes.

cond-mat.supr-con↗

arXiv2025

IsoME: Streamlining High-Precision Eliashberg Calculations

This paper introduces the Julia package IsoME, an easy-to-use yet accurate and robust computational tool designed to calculate superconducting properties. Multiple levels of approximation are supported, ranging from the basic McMillan-Allen-Dynes formula and its machine learning-enhanced variant to Eliashberg theory including static Coulomb interactions derived from $GW$ calculations, offering a fully ab initio approach to determine superconducting properties, such as the critical superconducting temperature ($T_\text{c}$) and the superconducting gap function ($\Delta$). We validate IsoME by benchmarking it against various materials, demonstrating its versatility and performance across different theoretical levels. The findings indicate that the previously held assumption that Eliashberg theory overestimates $T_\text{c}$ is no longer valid when $\mu^*$ is appropriately adjusted to account for the finite Matsubara frequency cutoff. Furthermore, we conclude that the constant density of states (DOS) approximation remains accurate in most cases. By unifying multiple approximation schemes within a single framework, IsoME combines first-principles precision with computational efficiency, enabling seamless integration into high-throughput workflows through its $T_\text{c}$ search mode. This makes IsoME a powerful and reliable tool for advancing superconductivity research.

cond-mat.supr-con↗

arXiv2024

SHDB-AF: a Japanese Holter ECG database of atrial fibrillation

Atrial fibrillation (AF) is a common atrial arrhythmia that impairs quality of life and causes embolic stroke, heart failure and other complications. Recent advancements in machine learning (ML) and deep learning (DL) have shown potential for enhancing diagnostic accuracy. It is essential for DL models to be robust and generalizable across variations in ethnicity, age, sex, and other factors. Although a number of ECG database have been made available to the research community, none includes a Japanese population sample. Saitama Heart Database Atrial Fibrillation (SHDB-AF) is a novel open-sourced Holter ECG database from Japan, containing data from 100 unique patients with paroxysmal AF. Each record in SHDB-AF is 24 hours long and sampled at 200 Hz, totaling 24 million seconds of ECG data.

cs.LG↗

arXiv2024

Efficient anisotropic Migdal-Eliashberg calculations with the Intermediate Representation basis and Wannier interpolation

In this study, we combine the ab initio Migdal-Eliashberg approach with the intermediate representation for the Green's function, enabling accurate and efficient calculations of the momentum-dependent superconducting gap function while fully considering the effect of the Coulomb retardation. Unlike the conventional scheme that relies on a uniform sampling across Matsubara frequencies - demanding hundreds to thousands of points - the intermediate representation works with fewer than 100 sampled Matsubara Green's functions. The developed methodology is applied to investigate the superconducting properties of three representative low-temperature elemental metals: aluminum (Al), lead (Pb), and niobium (Nb). The results demonstrate the power and reliability of our computational technique to accurately solve the ab initio anisotropic Migdal-Eliashberg equations even at extremely low temperatures, below 1 Kelvin.

cond-mat.supr-con↗

arXiv2023

Full-bandwidth anisotropic Migdal-Eliashberg theory and its application to superhydrides

Migdal-Eliashberg theory is one of the state-of-the-art methods for describing conventional superconductors from first principles. However, widely used implementations assume a constant density of states around the Fermi level, which hinders a proper description of materials with distinct features in its vicinity. Here, we present an implementation of the Migdal-Eliashberg theory within the EPW code that considers the full electronic structure and accommodates scattering processes beyond the Fermi surface. To significantly reduce computational costs, we introduce a non-uniform sampling scheme along the imaginary axis. We demonstrate the power of our implementation by applying it to the sodalite-like clathrates YH$_6$ and CaH$_6$, and to the covalently-bonded H$_3$S and D$_3$S. Furthermore, we investigate the effect of maximizing the density of states at the Fermi level in doped H$_3$S and BaSiH$_8$ within the full-bandwidth treatment compared to the constant-density-of-states approximation. Our findings highlight the importance of this advanced treatment in such complex materials.

cond-mat.supr-con↗

arXiv2023

Silvanite AuAgTe$_4$: a rare case of gold superconducting material

Gold is one of the most inert metals, forming very few compounds, some with rather interesting properties, and only two of them currently known to be superconducting under certain conditions (AuTe$_2$ and SrAuSi$_3$). Compounds of another noble element, Ag, are also relatively rare, and very few of them are superconducting. Finding new superconducting materials containing gold (and silver) is a challenge - especially having in mind that the best high-$T_c$ superconductors at normal conditions are based upon their rather close ''relative'', Cu. Here we report combined X-ray diffraction, Raman, and resistivity measurements, as well as first-principles calculations, to explore the effect of hydrostatic pressure on the properties of the sylvanite mineral, AuAgTe$_4$. Our experimental results, supported by density functional theory, reveal a structural phase transition at $\sim$5 GPa from a monoclinic $P2/c$ to $P2/m$ phase, resulting in almost identical coordinations of Au and Ag ions, with rather uniform interatomic distances. Further, resistivity measurements show the onset of superconductivity at $\sim$1.5 GPa in the $P2/c$ phase, followed by a linear increase of $T_c$ up to the phase transition, with a maximum in the $P2/m$ phase, and a gradual decrease afterwards. Our calculations indicate phonon-mediated superconductivity, with the electron-phonon coupling coming predominantly from the low-energy phonon modes. Thus, along with the discovery of a new superconducting compound of gold/silver, our results advance understanding of the mechanism of the superconductivity in Au-containing compounds, which may pave the way to the discovery of novel ones.

cond-mat.str-el↗

arXiv2022

sparse-ir: optimal compression and sparse sampling of many-body propagators

We introduce sparse-ir, a collection of libraries to efficiently handle imaginary-time propagators, a central object in finite-temperature quantum many-body calculations. We leverage two concepts: firstly, the intermediate representation (IR), an optimal compression of the propagator with robust a-priori error estimates, and secondly, sparse sampling, near-optimal grids in imaginary time and imaginary frequency from which the propagator can be reconstructed and on which diagrammatic equations can be solved. IR and sparse sampling are packaged into stand-alone, easy-to-use Python, Julia and Fortran libraries, which can readily be included into existing software. We also include an extensive set of sample codes showcasing the library for typical many-body and ab initio methods.

physics.comp-ph↗

arXiv2022

Spin-orbit-derived giant magnetoresistance in a layered magnetic semiconductor AgCrSe2

Two-dimensional magnetic materials have recently attracted great interest due to their unique functions as the electric field control of a magnetic phase and the anomalous spin Hall effect. For such remarkable functions, a spin-orbit coupling (SOC) serves as an essential ingredient. Here we report a giant positive magnetoresistance in a layered magnetic semiconductor AgCrSe2, which is a manifestation of the subtle combination of the SOC and Zeeman-type spin splitting. When the carrier concentration approaches the critical value of 2.5\times10^18 cm^-3, a sizable positive magnetoresistance of ~400 % emerges upon the application of magnetic fields normal to the conducting layers. Based on the magneto-Seebeck effect and the first-principles calculations, the unconventional magnetoresistance is ascribable to the enhancement of effective carrier mass in the SOC induced J = 3/2 state, which is tuned to the Fermi level through the Zeeman splitting enhanced by the p-d coupling. This study demonstrates a new aspect of the SOC-derived magnetotransport in two-dimensional magnetic semiconductors, paving the way to novel spintronic functions.

cond-mat.str-el↗

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

Auto-FedAvg: Learnable Federated Averaging for Multi-Institutional Medical Image Segmentation

Federated learning (FL) enables collaborative model training while preserving each participant's privacy, which is particularly beneficial to the medical field. FedAvg is a standard algorithm that uses fixed weights, often originating from the dataset sizes at each client, to aggregate the distributed learned models on a server during the FL process. However, non-identical data distribution across clients, known as the non-i.i.d problem in FL, could make this assumption for setting fixed aggregation weights sub-optimal. In this work, we design a new data-driven approach, namely Auto-FedAvg, where aggregation weights are dynamically adjusted, depending on data distributions across data silos and the current training progress of the models. We disentangle the parameter set into two parts, local model parameters and global aggregation parameters, and update them iteratively with a communication-efficient algorithm. We first show the validity of our approach by outperforming state-of-the-art FL methods for image recognition on a heterogeneous data split of CIFAR-10. Furthermore, we demonstrate our algorithm's effectiveness on two multi-institutional medical image analysis tasks, i.e., COVID-19 lesion segmentation in chest CT and pancreas segmentation in abdominal CT.

eess.IV↗

arXiv2020

Federated Semi-Supervised Learning for COVID Region Segmentation in Chest CT using Multi-National Data from China, Italy, Japan

The recent outbreak of COVID-19 has led to urgent needs for reliable diagnosis and management of SARS-CoV-2 infection. As a complimentary tool, chest CT has been shown to be able to reveal visual patterns characteristic for COVID-19, which has definite value at several stages during the disease course. To facilitate CT analysis, recent efforts have focused on computer-aided characterization and diagnosis, which has shown promising results. However, domain shift of data across clinical data centers poses a serious challenge when deploying learning-based models. In this work, we attempt to find a solution for this challenge via federated and semi-supervised learning. A multi-national database consisting of 1704 scans from three countries is adopted to study the performance gap, when training a model with one dataset and applying it to another. Expert radiologists manually delineated 945 scans for COVID-19 findings. In handling the variability in both the data and annotations, a novel federated semi-supervised learning technique is proposed to fully utilize all available data (with or without annotations). Federated learning avoids the need for sensitive data-sharing, which makes it favorable for institutions and nations with strict regulatory policy on data privacy. Moreover, semi-supervision potentially reduces the annotation burden under a distributed setting. The proposed framework is shown to be effective compared to fully supervised scenarios with conventional data sharing instead of model weight sharing.

eess.IV↗

arXiv2018

Thermoelectric performance of materials with Cu$Ch_4$ ($Ch=$ S, Se) tetrahedra: Similarities and differences among their low-dimensional electronic structure from first principles

In this study, we perform a comparative theoretical study on the thermoelectric performance of materials with Cu$Ch_4$ ($Ch=$ S, Se) tetrahedra, including famous thermoelectric materials BiCuSeO and tetrahedrite Cu$_{12}$Sb$_4$S$_{13}$, by means of first-principles calculations. By comparing these electronic band structures, we find that many of these materials possess a Cu-$t_{2g}$ band structure consisting of quasi-one-dimensional band dispersions and the isotropic (two-dimensional for layered compounds) band dispersion near the valence-band edge. Therefore, the key factors for the thermoelectric performance are the anisotropy of the former band dispersion and the degeneracy of these two kinds of band dispersions. We also find that a large extension of the chalcogen orbitals often improves their thermoelectric performance by improving these two factors or by going beyond such a basic band structure through a large alternation of its shape. Such a large extension of the chalcogen orbitals might partially originate from the anisotropic Cu-$Ch$ bond geometry of a tetrahedron. Our study reveals interesting similarities and differences of materials with Cu$Ch_4$, which provides important knowledge for a future search of high-performance thermoelectric materials.

cond-mat.mtrl-sci↗

arXiv2017

Temperature- and doping-dependent roles of valleys in thermoelectric performance of SnSe: a first-principles study

We theoretically investigate how each orbital and valley play a role for high thermoelectric performance of SnSe. In the hole-doped regime, two kinds of valence band valleys contribute to its transport properties: one is the valley near the U-Z line, mainly consisting of the Se-$p_z$ orbitals, and the other is the one along the $Γ$-Y line, mainly consisting of the Se-$p_y$ orbitals. Whereas the former valley plays a major role in determining the transport properties at room temperature, the latter one also offers comparable contribution and so the band structure exhibits multi-valley character by increasing the temperature. In the electron-doped regime, the conduction band valley around the $Γ$ point solely contributes to the thermoelectric performance, where the quasi-one-dimensional electronic structure along the $a$-axis is crucial. This study provides an important knowledge for the thermoelectric properties of SnSe, and will be useful for future search of high-performance thermoelectric materials.

cond-mat.mtrl-sci↗