arXiv subjects

Yuta Yahagi

Publications and source records attributed to Yuta Yahagi.

12 recordsLinked to original sources

arXiv2026

Understanding Interface Stability in RENi2/Ni through First-Principles Calculations

Crystallographic orientation analysis revealed that DyNi2 grew epitaxially on Ni, whereas NdNi2 does not. To elucidate the microscopic origin of this contrasting behavior, we constructed atomistic models of Ni/Rare-earth (RE)Ni2 interfaces with well-defined crystallographic alignment and performed first-principles calculations based on density functional theory (DFT). The computed interfacial energies exhibit a clear correlation with lattice mismatch: larger mismatch leads to higher interfacial energy and reduced interface stability. Consequently, Ni/DyNi2 exhibits a significantly lower interfacial energy than Ni/NdNi2, consistent with experimental observations. A comparison between interfacial and strain energies for Ni/RENi2 (RE = Sc, Y, Nd, Gd, Dy, and Lu) reveals that the elemental dependence of interfacial stability is dominated by elastic strain rather than chemical bonding. Based on this insight, we developed a simple regression model using the absolute lattice mismatch as a descriptor, enabling qualitative predictions of stability for Ni/RENi2 interfaces with RE other than those examined in DFT.

cond-mat.mtrl-sci↗

arXiv2025

Multi-modal cascade feature transfer for polymer property prediction

In this paper, we propose a novel transfer learning approach called multi-modal cascade model with feature transfer for polymer property prediction.Polymers are characterized by a composite of data in several different formats, including molecular descriptors and additive information as well as chemical structures. However, in conventional approaches, prediction models were often constructed using each type of data separately. Our model enables more accurate prediction of physical properties for polymers by combining features extracted from the chemical structure by graph convolutional neural networks (GCN) with features such as molecular descriptors and additive information. The predictive performance of the proposed method is empirically evaluated using several polymer datasets. We report that the proposed method shows high predictive performance compared to the baseline conventional approach using a single feature.

stat.ML↗

arXiv2025

Transfer learning from first-principles calculations to experiments with chemistry-informed domain transformation

Simulation-to-Real (Sim2Real) transfer learning, the machine learning technique that efficiently solves a real-world task by leveraging knowledge from computational data, has received increasing attention in materials science as a promising solution to the scarcity of experimental data. We proposed an efficient transfer learning scheme from first-principles calculations to experiments based on the chemistry-informed domain transformation, that integrates the heterogeneous source and target domains by harnessing the underlying physics and chemistry. The proposed method maps the computational data from the simulation space (source domain) into the space of experimental data (target domain). During this process, these qualitatively different domains are efficiently integrated by a couple of prior knowledge of chemistry, (1) the statistical ensemble, and (2) the relationship between source and target quantities. As a proof-of-concept, we predict the catalyst activity for the reverse water-gas shift reaction by using the abundant first-principles data in addition to the experimental data. Through the demonstration, we confirmed that the transfer learning model exhibits positive transfer in accuracy and data efficiency. In particular, a significantly high accuracy was achieved despite using a few (less than ten) target data in domain transformation, whose accuracy is one order of magnitude smaller than that of a full scratch model trained with over 100 target data. This result indicates that the proposed method leverages the high prediction performance with few target data, which helps to save the number of trials in real laboratories.

physics.chem-ph↗

arXiv2024

Neel vector dependent orbital Hall effect in altermagnetic RuO2

Orbital Hall effect in the altermagnetic RuO2 is theoretically investigated. Transport calculations using the Kubo formula with a first-principles tight-binding model present a significant orbital Hall conductivity depending on the direction of the Neel vector. An pertuabative analysis explaines the mechanism by two roles of the spin-orbit interaction: converting the spin current into the parallelly polarized orbital current; recovering the orbital angular momentum anisotropically under the orthorhombic ligand field on the Ru sites. From an application perspective, this effect provides a promising method of generating orbital currents polarizing to arbitrary directions, realising an orbital source offering both controllability and efficiency.

cond-mat.mtrl-sci↗

arXiv2023

High-performance Computation of Kubo Formula with Vectorization of Batched Linear Algebra Operation

We have proposed a method to accelerate the computation of Kubo formula optimized to vector processors. The key concept is parallel evaluation of multiple integration points, enabled by batched linear algebra operations. Through benchmark comparisons between the vector-based NEC SX-Aurora TSUBASA and the scalar-based Xeon machines in node performance, we verified that the vectorized implementation was speeded up to approximately 2.2 times faster than the baseline. We have also shown that the performance improvement due to padding, indicating that avoiding the memory-bank conflict is critically important in this type of task.

cond-mat.mtrl-sci↗

arXiv2022

Perpendicularly Polarized Spin Hall Effects Induced by Spin-Dependent Scattering in Ferromagnetic Metals

Spin currents in ferromagnets afford diverse functionalities. We evaluate the extrinsic spin Hall effects of magnetic impurity scattering in ferromagnetic metals. We show that spin-dependent scattering can provide a high spin current polarized perpendicularly to the magnetization direction and is a dominant mechanism in the moderate-conductivity regime. We find that the superposition of the spin-conserve and spin-flip channels causes the spin currents. These findings suggest that optimizing alloy composition is an effective strategy to control the spin Hall effect.

cond-mat.mtrl-sci↗

arXiv2022

High-throughput study of the anomalous Hall effect

Despite being known for a long time the anomalous Hall effect still attracts attention because of its complex origins, its connection to topology and because it serves as a useful probe of the magnetic order. Here we study the anomalous Hall effect using automatic high-throughput calculation scheme. We calculate the intrinsic anomalous Hall effect in 2871 ferromagnetic materials. We use these results to study general properties of the anomalous Hall effect such as its dependence on the strength of the spin-orbit coupling or magnetization. We also examine the origin of the anomalous Hall effect in the materials with the largest effect and show that the origin of the large anomalous Hall effect is usually associated with symmetry protected band degeneracies in the non-relativistic electronic structure, typically mirror symmetry protected nodal lines. Additionally, we study the dependence of the anomalous Hall effect on the magnetization direction, showing that in many materials it differs significantly from the commonly assumed expression $\mathbf{j}^\text{AHE} \sim \mathbf{M} \times \mathbf{E}$.

cond-mat.mtrl-sci↗

arXiv2021

Theoretical Study of Extrinsic Spin-current Generation in Ferromagnets Induced by Anisotropic Spin-flip Scattering

The spin Hall effect (SHE) and the magnetic spin Hall effect (MSHE) are responsible for electrical spin current generation, which is a key concept of modern spintronics. We theoretically investigated the spin conductivity induced by spin-dependent s-d scattering in a ferromagnetic 3d alloy model by employing microscopic transport theory based on the Kubo formula. We derived a novel extrinsic mechanism that contributes to both the SHE and MSHE. This mechanism can be understood as the contribution from anisotropic (spatial-dependent) spin-flip scattering due to the combination of the orbital-dependent anisotropic shape of s-d hybridization and spin flipping, with the orbital shift caused by spin-orbit interaction with the d-orbitals. We also show that this mechanism is valid under crystal-field splitting among the d-orbitals in either the cubic or tetragonal symmetry.

cond-mat.mtrl-sci↗

arXiv2020

Efficient Electrical Spin-Splitter Based on Non-Relativistic Collinear Antiferromagnetism

Electrical spin-current generation is among the core phenomena driving the field of spintronics. Using {\em ab initio} calculations we show that a room-temperature metallic collinear antiferromagnet RuO$_2$ allows for highly efficient spin-current generation, arising from anisotropically-split bands with conserved up and down spins along the Néel vector axis. The zero net moment antiferromagnet acts as an electrical spin-splitter with a 34$^\circ$ propagation angle between spin-up and spin-down currents. Correspondingly, the spin-conductivity is a factor of three larger than the record value from a survey of 20,000 non-magnetic spin-Hall materials. We propose a versatile spin-splitter-torque concept utilizing antiferromagnetic RuO$_2$ films interfaced with a ferromagnet.

cond-mat.mtrl-sci↗

arXiv2019

Voltage-Controlled Magnonic Spin Tunneling Junction

We theoretically investigate the effective exchange interaction, $J_\mathrm{eff}$, mediated by conductive electrons within a nonmagnetic metal spacer, in the presence of a bias voltage, sandwiched by two ferromagnetic insulators. On the basis of the tight-binding model, we show the voltage and spacer thickness dependences of $J_\mathrm{eff}$, and its contorollability is demonstrated. We also propose a new magnonic device with the functions of both field effect transistor and non-volatile memory.

cond-mat.mes-hall↗

arXiv2019

Theoretical Study on Four-fold Symmetric Anisotropic Magnetoresistance Effect in Cubic Single-crystal Ferromagnetic Model

In this study, we present a theoretical interpretation of the experimental results that the anisotropic magnetoresistance (AMR) effect has a four-fold symmetric component, $c_4$, in cubic ferromagnetic metals. The theoretical model that we employ is based on the Anderson impurity model that includes a four-fold symmetric crystalline electric field, and we assume that the impurities have 3d electron orbitals and spin--orbit interaction (SOI). We describe the DC conductivity on the basis of the Kubo formula, and we investigate $c_4$ by analyzing the magnetization direction dependence of the resultant AMR ratio. Analytical and numerical calculations are performed; the analytical calculation reveals that $c_4$ arises from the fourth-order contribution of the SOI, and the numerical calculation provides the parameter dependencies of $c_{4}$ in our model. From the calculation results, we observe that the splitting of impurity 3d levels due to SOI is responsible for the existence of $c_{4}$ in cubic ferromagnetic metals.

physics.app-ph↗

arXiv2015

Exact-Diagonalization Analysis of Composite Excitations in the t-J Model

We examine spectral properties of doped holes dressed with surrounding spin cloud in the t-J model. These composite-hole excitations well characterize prominent band structures in the angle-resolved photoemission spectrum. In one-dimensional (1D) case at half-filling, we identify the composite operators that separately pick up the spinon and holon branches, respectively. After hole doping, we find that the composite hole excitations with string-like spins tend to be localized at k=π/2 in the momentum space. This means that such composite excitations should be actual electronic excitations, since the spinon and holon branches merge together at this momentum. In 2D case, we find that the composite excitations with more non-local spin fluctuation have stronger intensity near the Fermi level. The composite band structure along diagonal (0,0)-(π,π) direction in 2D has some similarity to that in 1D, and such non-local spin fluctuation plays an important role on the formation of the pseudogap in high-Tc cuprates.

cond-mat.str-el↗