arXiv subjects

Isao Tanaka

Publications and source records attributed to Isao Tanaka.

At least 19 recordsLinked to original sources

arXiv2025

AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions

Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, predict, and design. In this roadmap we provide a forward-looking view of AI-enabled science across biology, chemistry, climate science, mathematics, materials science, physics, self-driving laboratories and unconventional computing. Several shared themes emerge: the need for diverse and trustworthy data, transferable electronic-structure and interatomic models, AI systems integrated into end-to-end scientific workflows that connect simulations to experiments and generative systems grounded in synthesisability rather than purely idealised phases. Across domains, we highlight how large foundation models, active learning and self-driving laboratories can close loops between prediction and validation while maintaining reproducibility and physical interpretability. Taken together, these perspectives outline where AI-enabled science stands today, identify bottlenecks in data, methods and infrastructure, and chart concrete directions for building AI systems that are not only more powerful but also more transparent and capable of accelerating discovery in complex real-world environments.

physics.soc-ph↗

arXiv2025

Global structure searches under varying temperatures and pressures using polynomial machine learning potentials: A case study on silicon

Polynomial machine learning potentials (MLPs) based on polynomial rotational invariants have been systematically developed for various systems and applied to efficiently predict crystal structures. In this study, we propose a robust methodology founded on polynomial MLPs to comprehensively enumerate crystal structures under high-pressure conditions and to evaluate their phase stability at finite temperatures. The proposed approach involves constructing polynomial MLPs with high predictive accuracy across a broad range of pressures, conducting reliable global structure searches, and performing exhaustive self-consistent phonon calculations. We demonstrate the effectiveness of this approach by examining elemental silicon at pressures up to 100 GPa and temperatures up to 1000 K, revealing stable phases across these conditions. The framework established in this study offers a powerful strategy for predicting crystal structures and phase stability under high-pressure and finite-temperature conditions.

cond-mat.mtrl-sci↗

arXiv2024

Superconducting phase diagram of Sb and Se substitution in CeOBiS2 single crystals

Sb- and Se-substituted CeOBiS2 single crystals have been successfully grown using CsCl/KCl flux. Sb and Se substitution dependence of the superconductivity on CeOBiS2 was investigated and the superconducting phase diagram at above 0.3 K was described. The non-linear boundary between superconductivity and non-superconductivity was revealed.

cond-mat.supr-con↗

arXiv2024

Predictive power of polynomial machine learning potentials for liquid states in 22 elemental systems

The polynomial machine learning potentials (MLPs) described by polynomial rotational invariants have been systematically developed for various systems and used in diverse applications in crystalline states. In this study, we systematically investigate the predictive power of the polynomial MLPs for liquid structural properties in 22 elemental systems with diverse chemical bonding properties, including those showing anomalous melting behavior, such as Si, Ge, and Bi. We compare liquid structural properties obtained from molecular dynamics simulations using the density functional theory (DFT) calculation, the polynomial MLPs, and other interatomic potentials in the literature. The current results demonstrate that the polynomial MLPs consistently exhibit high predictive power for liquid structural properties with the same accuracy as that of typical DFT calculations.

cond-mat.mtrl-sci↗

arXiv2024

Growth and Characterization of Superconducting Bulk Crystal [(SnSe)$_{1+\delta}$]$_m$(NbSe$_2$) Misfit Layer Compounds

[(SnSe)$_{1+\delta}$]$_m$(NbSe$_2$) ($m$ = 1-6, 8, and 12) highly orientated crystals 1-2 mm in size and well-defined c-planes were successfully grown using CsCl/KCl flux, including the first growth of crystals with $m = 12$. The stacked layers along the $c$ axis in the obtained crystals were directly observed by transmission electron microscopy as m alternating layers of SnSe and single layers of NbSe$_2$. The superconducting transition temperature of the obtained [(SnSe)$_{1+\delta}$]$_m$(NbSe$_2$) crystals decreased with an increase in the number of SnSe layers per unit cell. As the superconducting anisotropy parameters increase, a significant increase is observed between $m = 4$ and 5. This indicates that the superconducting dimensionality becomes more two-dimensional with an increasing $m$.

cond-mat.supr-con↗

arXiv2023

Suppression of superconductivity by Sb-substitution into CeOBiS2 single crystals

Sb-substituted CeOBiS2 single crystals with 0.2-1.0 mm size have been successfully grown using CsCl/KCl flux. Sb substitution strongly suppressed the superconductivity in CeOBiS2, and the substitution of more than approximately 4 atomic percent in Bi-site disappeared the superconductivity at a measurement range of above 0.36 K. Furthermore, the drastic change of c-axis lattice parameter was observed in a neighborhood to Sb substitution amount, which maybe suggests the structural transition in CeOBiS2. The Ce valence state of the obtained single crystals was evaluated. However, the established correlations between Ce valence state and superconductivity could not be revealed.

cond-mat.supr-con↗

arXiv2023

Algorithm for spin symmetry operation search

A spin space group provides a suitable way to fully exploit the symmetry of a spin arrangement with a negligible spin-orbit coupling. There has been a growing interest in applying spin symmetry analysis with the spin space group in the field of magnetism. However, there is no established algorithm to search for spin symmetry operations of the spin space group. This paper presents an exhaustive algorithm for determining spin symmetry operations of commensurate spin arrangements. The present algorithm searches for spin symmetry operations from the symmetry operations of a corresponding nonmagnetic crystal structure and determines their spin-rotation parts by solving a Procrustes problem. An implementation is distributed under a permissive free software license in spinspg v0.1.1: https://github.com/spglib/spinspg.

cond-mat.mtrl-sci↗

arXiv2023

Algorithms for magnetic symmetry operation search and identification of magnetic space group from magnetic crystal structure

A crystal symmetry search is crucial for computational crystallography and materials science. Although algorithms and implementations for the crystal symmetry search have been developed, their extension to magnetic space groups (MSGs) remains limited. In this paper, algorithms for determining magnetic symmetry operations of magnetic crystal structures, identifying magnetic space-group types of given MSGs, searching for transformations to a BNS setting, and symmetrizing the magnetic crystal structures using the MSGs are presented. The determination of magnetic symmetry operations is numerically stable and is implemented with minimal modifications from the existing crystal symmetry search. Magnetic space-group types and transformations to the BNS setting are identified by a two-step approach combining space-group type identification and the use of affine normalizers. Point coordinates and magnetic moments of the magnetic crystal structures are symmetrized by projection operators for the MSGs. An implementation is distributed with a permissive free software license in spglib v2.0.2: https://github.com/spglib/spglib.

cond-mat.mtrl-sci↗

arXiv2023

Effects of equivalent composition on superconducting properties of high-entropy REOBiS$_2$ (RE = La, Ce, Pr, Nd, Sm, Gd) single crystals

Superconductors are influenced by high-entropy alloys (HEAs); these have been investigated in various functional materials. REOBiS$_2$ (RE = La, Ce, Pr, Nd, Sm, and Gd in different combinations) single crystals with HEAs at the RE-site were successfully grown using the flux method. The obtained crystals were plate-shaped (1 mm$^2$) with a well-developed c-plane. Ce was present in both trivalent (Ce$^{3+}$) and tetravalent (Ce$^{4+}$) electronic configurations; the concentration of Ce$^{4+}$ at the RE-site was approximately 10 at% in all single crystals. The single crystals showed superconducting transition temperature with zero resistivity within 1.2-4.2 K. The superconducting transition temperature, superconducting anisotropy, electronic specific heat coefficient, and Debye temperature of the crystals were not correlated with the mixed entropy at the RE-site. Except for the electronic specific heat coefficient, the variation of these parameters as a function of mixed entropy showed different trends for equivalent and non-equivalent RE element compositions. Thus, the configuration of RE elements influences the superconducting properties of REOBiS$_2$ single crystals, alluding to a method of modulating transition temperatures.

cond-mat.supr-con↗

arXiv2023

Growth of REBa2Cu3Ox single-crystal whiskers utilizing the concept of high-entropy alloys

Single-crystal whiskers of REBa2Cu3Ox (RE-123, RE: rare earth element) cuprate superconductors were successfully grown using Te-doped precursors utilizing the concept of high-entropy-alloys (HEAs) at the RE site. The obtained whiskers were 0.5-1.0 mm length with approximately 10 um thickness. The width of the flat surface, which corresponds to the ab-plane, was 10-50 um. The RE site of the grown whiskers could be easily substituted by large ionic radius RE elements (Gd, Dy, and Ho). Substitution with small ionic radius RE elements (Tm, Yb, and Lu) resulted in the opposite trend. The superconducting transition temperature and superconducting anisotropy of the grown RE-123 whiskers were 89-93 K and 6-10, respectively. The mixed entropy at the RE site in the RE-123 whiskers did not affect the superconducting transition temperature and superconducting anisotropy.

cond-mat.supr-con↗

arXiv2023

Implementation strategies in phonopy and phono3py

Scientific simulation codes are public property sustained by the community. Modern technology allows anyone to join scientific software projects, from anywhere, remotely via the internet. The phonopy and phono3py codes are widely used open source phonon calculation codes. This review describes a collection of computational methods and techniques as implemented in these codes and shows their implementation strategies as a whole, aiming to be useful for the community. Some of the techniques presented here are not limited to phonon calculations and may therefore be useful in other area of condensed matter physics.

cond-mat.mtrl-sci↗

arXiv2022

LO-mode phonon of KCl and NaCl at 300 K by inelastic X ray scattering measurements and first principles calculations

Longitudinal-optical (LO) mode phonon branches of KCl and NaCl were measured using inelastic X-ray scattering (IXS) at 300 K and calculated by the first-principles phonon calculation with the stochastic self-consistent harmonic approximation. Spectral shapes of the IXS measurements and calculated spectral functions agreed well. We analyzed the calculated spectral functions that provide higher resolutions of the spectra than the IXS measurements. Due to strong anharmonicity, the spectral functions of these phonon branches have several peaks and the LO modes along $Γ$--L paths are disconnected.

cond-mat.mtrl-sci↗

arXiv2022

Investigation of superconductivity in Ce-doped (La,Pr)OBiS2 single crystals

Single crystals of Ce-doped (La,Pr)OBiS2 superconductors, multinary rare-earth elements substituted ROBiS2, were successfully grown. The grown crystals typically had a size of 1-2 mm and a plate-like shape with a well-developed c-plane. The c-axis lattice constants of the obtained (La,Ce,Pr)OBiS2 single crystals were approximately 13.6-13.7 A, and the superconducting transition temperature was 1.23-2.18 K. Valence fluctuations of Ce and Pr were detected through X-ray absorption spectroscopy analysis. In contrast to (Ce,Pr)OBiS2 and (La,Ce)OBiS2, the superconducting transition temperature of (La,Ce,Pr)OBiS2 increased with increasing concentrations of the tetravalent state at the R-site.

cond-mat.supr-con↗

arXiv2021

Finding well-optimized special quasirandom structures with decision diagram

The advanced data structure of the zero-suppressed binary decision diagram (ZDD) enables us to efficiently enumerate nonequivalent substitutional structures. Not only can the ZDD store a vast number of structures in a compressed manner, but also can a set of structures satisfying given constraints be extracted from the ZDD efficiently. Here, we present a ZDD-based efficient algorithm for exhaustively searching for special quasirandom structures (SQSs) that mimic the perfectly random substitutional structure. We demonstrate that the current approach can extract only a tiny number of SQSs from a ZDD composed of many substitutional structures (>$10^{12}$). As a result, we find SQSs that are optimized better than those proposed in the literature. A series of SQSs should be helpful for estimating the properties of substitutional solid solutions. Furthermore, the present ZDD-based algorithm should be useful for applying the ZDD to the other structure enumeration problems.

physics.comp-ph↗

arXiv2021

Fluorine solubility and superconducting properties of Sm(O,F)BiS$_2$ single crystals

Sm(O,F)BiS2 superconducting single crystals with various nominal F contents have been grown using KI-KCl flux. The solid solution limit of F at the O-site in Sm(O,F)BiS2 single crystals was approximately less than 20 at%. F concentrations of Sm(O,F)BiS2 single crystals were hardly controlled by nominal F contents. It suggests the existence of intrinsic stable phase. Superconductivity was shown at around 5 K. Superconducting transition temperature with zero resistivity were increased with increasing nominal F contents within less than 70 at% in O-site, despite similar F concentration and c-axis lattice constants.

cond-mat.supr-con↗

arXiv2020

Growth and anisotropy evaluation of NbBiCh$_3$ (Ch = S, Se) misfit-layered superconducting single crystals

NbBiCh$_3$ (Ch = S, Se) misfit-layered superconducting single crystals were successfully grown using a CsCl/KCl flux for the first time. The obtained crystals had a well-developed habit parallel to the c-plane with a typical width of 1-2 mm and thickness of 10-40 um. The superconducting transition temperatures with zero resistivity of NbBiS$_3$ single crystals obtained from the nominal composition of Nb0.9Bi1.2S3 was 0.31 K, and that value of the NbBiSe$_3$ single crystals grown from the stoichiometry composition (NbBiSe$_3$) was 2.3 K. Sharp decreases in electric resistivity and magnetic susceptibility at approximately 3 K suggested a possible superconducting transition temperature of NbBiSe$_3$. The normal-state anisotropy values of grown NbBiS$_3$ and NbBiSe$_3$ single crystals were 2.2-2.4 and 1.5-1.6, respectively.

cond-mat.supr-con↗

arXiv2020

Application of machine learning potentials to predict grain boundary properties in fcc elemental metals

Accurate interatomic potentials are in high demand for large-scale atomistic simulations of materials that are prohibitively expensive by density functional theory (DFT) calculation. In this study, we apply machine learning potentials in a recently constructed repository to the prediction of the grain boundary energy in face-centered-cubic elemental metals, i.e., Ag, Al, Au, Cu, Pd, and Pt. The systematic application of machine learning potentials shows that they enable us to predict grain boundary structures and their energies accurately. The grain boundary energies predicted by the MLPs are in agreement with those calculated by DFT, although no grain boundary structures were included in training datasets of the present MLPs.

physics.comp-ph↗

arXiv2020

Phonon structure of titanium under shear deformation along $\{10\bar{1}2\}$ twinning mode

We investigated phonon behavior of hexagonal close packed titanium under homogeneous shear deformation corresponding to the $\{10\bar{1}2\}$ twinning mode using first-principles calculation and phonon calculation. By this deformation, we found that a phonon mode located at a point on Brillouin zone boundary is drastically soften increasing the shear and finally it triggers a spontaneous structural transition by breaking the crystal symmetry toward twin from parent.

cond-mat.mtrl-sci↗