arXiv subjects

Kanta Ono

Publications and source records attributed to Kanta Ono.

12 recordsLinked to original sources

arXiv2025

X-ray detected ferromagnetic resonance spectrometer with an out-of-vacuum photodetector

X-ray detected ferromagnetic resonance (XFMR) spectroscopy is an experimental technique for element-specific spin dynamics in the GHz regime and has been utilized to study spintronic materials. The XFMR signal is usually obtained by detecting X-ray excited optical luminescence (XEOL) emitted from a sample substrate. Here, we report the development of an XFMR spectrometer that is designed to place a photodetector for XEOL detection outside an ultra-high-vacuum chamber. This configuration allows for the easy replacement of detectors, such as photodiodes, CCD cameras, and spectrometers, depending on the experimental requirements. We demonstrated the measurement of XEOL spectra from MgO using a visible light spectrometer as well as the detection of XFMR signals originating from the spin precession of a permalloy (Ni80Fe20) thin film using a photodiode detector. The XFMR spectrometer with an out-of-vacuum photodetector expands possibilities for advanced measurements such as XFMR microscopy.

cond-mat.mtrl-sci↗

arXiv2025

SCU-Hand with Integrated Single-Sheet Valve: A Funnel-Shaped Robotic Hand for Milligram-Scale Powder Handling

Laboratory Automation (LA) has the potential to accelerate solid-state materials discovery by enabling continuous robotic operation without human intervention. While robotic systems have been developed for tasks such as powder grinding and X-ray diffraction (XRD) analysis, fully automating powder handling at the milligram scale remains a significant challenge due to the complex flow dynamics of powders and the diversity of laboratory tasks. To address this challenge, this study proposes the SCU-Hand-SV (Soft Conical Universal Robotic Hand with Single-sheet Valve), which preserves the softness and conical sheet designs in prior work while incorporating a controllable valve at the cone apex to enable precise, incremental dispensing of milligram-scale powder quantities. The SCU-Hand-SV is integrated with an external balance through a feedback control system based on a model of powder flow and online parameter identification. Experimental evaluations with glass beads, monosodium glutamate, and titanium dioxide demonstrated that 80% of the trials achieved an error within -2 mg to +2 mg, and the maximum error observed was approximately 20 mg across a target range of 20 mg to 3 g. In addition, by incorporating flow prediction models commonly used for hoppers and performing online parameter identification, the system is able to adapt to variations in powder dynamics. Compared to direct PID control, the proposed model-based control significantly improved both accuracy and convergence speed. These results highlight the potential of the proposed system to enable efficient and flexible powder weighing, with scalability toward larger quantities and applicability to a broad range of laboratory automation tasks.

cs.RO↗

arXiv2025

CrystalFramer: Rethinking the Role of Frames for SE(3)-Invariant Crystal Structure Modeling

Crystal structure modeling with graph neural networks is essential for various applications in materials informatics, and capturing SE(3)-invariant geometric features is a fundamental requirement for these networks. A straightforward approach is to model with orientation-standardized structures through structure-aligned coordinate systems, or"frames." However, unlike molecules, determining frames for crystal structures is challenging due to their infinite and highly symmetric nature. In particular, existing methods rely on a statically fixed frame for each structure, determined solely by its structural information, regardless of the task under consideration. Here, we rethink the role of frames, questioning whether such simplistic alignment with the structure is sufficient, and propose the concept of dynamic frames. While accommodating the infinite and symmetric nature of crystals, these frames provide each atom with a dynamic view of its local environment, focusing on actively interacting atoms. We demonstrate this concept by utilizing the attention mechanism in a recent transformer-based crystal encoder, resulting in a new architecture called CrystalFramer. Extensive experiments show that CrystalFramer outperforms conventional frames and existing crystal encoders in various crystal property prediction tasks.

cs.LG↗

arXiv2025

Bridging Text and Crystal Structures: Literature-driven Contrastive Learning for Materials Science

Understanding structure-property relationships is an essential yet challenging aspect of materials discovery and development. To facilitate this process, recent studies in materials informatics have sought latent embedding spaces of crystal structures to capture their similarities based on properties and functionalities. However, abstract feature-based embedding spaces are human-unfriendly and prevent intuitive and efficient exploration of the vast materials space. Here we introduce Contrastive Language--Structure Pre-training (CLaSP), a learning paradigm for constructing crossmodal embedding spaces between crystal structures and texts. CLaSP aims to achieve material embeddings that 1) capture property- and functionality-related similarities between crystal structures and 2) allow intuitive retrieval of materials via user-provided description texts as queries. To compensate for the lack of sufficient datasets linking crystal structures with textual descriptions, CLaSP leverages a dataset of over 400,000 published crystal structures and corresponding publication records, including paper titles and abstracts, for training. We demonstrate the effectiveness of CLaSP through text-based crystal structure screening and embedding space visualization.

cs.LG↗

arXiv2024

Crystalformer: Infinitely Connected Attention for Periodic Structure Encoding

Predicting physical properties of materials from their crystal structures is a fundamental problem in materials science. In peripheral areas such as the prediction of molecular properties, fully connected attention networks have been shown to be successful. However, unlike these finite atom arrangements, crystal structures are infinitely repeating, periodic arrangements of atoms, whose fully connected attention results in infinitely connected attention. In this work, we show that this infinitely connected attention can lead to a computationally tractable formulation, interpreted as neural potential summation, that performs infinite interatomic potential summations in a deeply learned feature space. We then propose a simple yet effective Transformer-based encoder architecture for crystal structures called Crystalformer. Compared to an existing Transformer-based model, the proposed model requires only 29.4% of the number of parameters, with minimal modifications to the original Transformer architecture. Despite the architectural simplicity, the proposed method outperforms state-of-the-art methods for various property regression tasks on the Materials Project and JARVIS-DFT datasets.

cs.LG↗

arXiv2022

Neural Structure Fields with Application to Crystal Structure Autoencoders

Representing crystal structures of materials to facilitate determining them via neural networks is crucial for enabling machine-learning applications involving crystal structure estimation. Among these applications, the inverse design of materials can contribute to explore materials with desired properties without relying on luck or serendipity. We propose neural structure fields (NeSF) as an accurate and practical approach for representing crystal structures using neural networks. Inspired by the concepts of vector fields in physics and implicit neural representations in computer vision, the proposed NeSF considers a crystal structure as a continuous field rather than as a discrete set of atoms. Unlike existing grid-based discretized spatial representations, the NeSF overcomes the tradeoff between spatial resolution and computational complexity and can represent any crystal structure. We propose an autoencoder of crystal structures that can recover various crystal structures, such as those of perovskite structure materials and cuprate superconductors. Extensive quantitative results demonstrate the superior performance of the NeSF compared with the existing grid-based approach.

cond-mat.mtrl-sci↗

arXiv2020

(Sm,Zr)Fe$_{12-x}$M$_x$ (M=Zr,Ti,Co) for permanent-magnet applications: Ab initio material design integrated with experimental characterization

In rare-earth permanent magnets (REPM's), trade-off's between intrinsic magnetic properties are often encountered. A recent example is SmFe$_{12}$ where excellent magnetic properties can be achieved at the sacrifice of bulk structure stability. Bulk structure stability is sustained by the presence of the third substitute element as is the case with SmFe$_{11}$Ti, where Ti degrades magnetic properties. It is now in high demand to find out with which chemical composition a good compromise in the trade-off between structure stability and strong ferromagnetism is reached. We inspect the effects of representative substitute elements, Zr, Ti, and Co in SmFe$_{12}$ by combining ab initio data with experimental data from neutron diffraction. The trend in the intrinsic properties with respect to the concentration of substitute elements are monitored and a systematic way to search the best compromise is constructed. A certain minimum amount of Ti is identified with respect to the added amount of Co and Zr. It is found that Zr brings about a positive effect on magnetization, in line with recent experimental developments, and we argue that this can be understood as an effective doping of extra electrons.

cond-mat.mtrl-sci↗

arXiv2017

Mn$_2$VAl Heusler alloy thin films: Appearance of antiferromagnetism and an exchange bias in a layered structure with Fe

Mn$_2$VAl Heusler alloy films were epitaxially grown on MgO(100) single crystal substrates by means of ultra-high-vacuum magnetron sputtering. A2 and L2$_1$ type Mn$_2$VAl order was controlled by the deposition temperatures. A2-type Mn$_2$VAl films showed no spontaneous magnetization and L2$_1$-type Mn$_2$VAl films showed ferrimagnetic behavior with a maximum saturation magnetization of 220 emu/cm$^3$ at room temperature. An antiferromagnetic reflection was observed with neutron diffraction at room temperature for an A2-type Mn$_2$VAl film deposited at 400$^\circ$C. A bilayer sample of the antiferromagnetic A2 Mn$_2$VAl and Fe showed an exchange bias of 120 Oe at 10 K.

physics.app-ph↗

arXiv2016

Hole-doping-induced melting of spin-state ordering in PrBaCo2O5.5+x

The layered perovskite cobaltite RBaCo$_2$O$_{5.5}$ (R: rare-earth elements or Yttrium) exhibits an abrupt temperature-induced metal$-$insulator transition (MIT) and has been attributed to spin-state ordering (SSO) of Co$^{3+}$ ions. Here we investigated the hole doping member of PrBaCo$_2$O$_{5.5+x}$ ($0 \le x \le 0.24$) with multiple techniques. The analysis on crystal and magnetic structures by electron and neutron diffraction confirm the SSO in the insulating phase of undoped PrBaCo$_2$O$_{5.5}$, which is melted by increasing the temperature across the MIT. In addition, we discovered that hole doping to PrBaCo$_2$O$_{5.5}$ also melts the SSO in conjunction with an insulator-metal transition. The experimental results from electron/neutron diffraction and soft x-ray absorption spectroscopy (XAS) all lead to the conclusion that hole-doping induced MIT occurs is in the same manner as the temperature-induced MIT. Therefore, we propose a unified mechanism that dominates the temperature- and hole-doping-induced MITs in the PrBaCo$_2$O$_{5.5+x}$ system. Specifically, this mechanism involves symmetry breaking coupled with a SSO in the paramagnetic phase.

cond-mat.str-el↗

arXiv2015

Enhanced orbital magnetic moments in magnetic heterostructures with interface perpendicular magnetic anisotropy

We have studied the magnetic layer thickness dependence of the orbital magnetic moment in magnetic heterostructures to identify contributions from interfaces. Three different heterostructures, Ta/CoFeB/MgO, Pt/Co/AlO$_x$ and Pt/Co/Pt, which possess significant interface contribution to the perpendicular magnetic anisotropy, are studied as model systems. X-ray magnetic circular dichroism spectroscopy is used to evaluate the relative orbital moment, i.e. the ratio of the orbital to spin moments, of the magnetic elements constituting the heterostructures. We find that the relative orbital moment of Co in Pt/Co/Pt remains constant against its thickness whereas the moment increases with decreasing Co layer thickness for Pt/Co/AlO$_x$, suggesting that a non-zero interface orbital moment exists for the latter system. For Ta/CoFeB/MgO, a non-zero interface orbital moment is found only for Fe. X-ray absorption spectra shows that a particular oxidized Co state in Pt/Co/AlO$_x$, absent in other heterosturctures, may give rise to the interface orbital moment in this system. These results show element specific contributions to the interface orbital magnetic moments in ultrathin magnetic heterostructures.

cond-mat.mtrl-sci↗

arXiv2009

Three-dimensional electronic structure of superconducting iron pnictides observed by angle-resolved photoemission spectroscopy

We have performed an angle-resolved photoemission spectroscopy (ARPES) study of the undoped and electron-doped iron pnictides BaFe2\_{-x}CoxAs2 (Ba122) (x=0, 0.14) and studied the Fermi surfaces (FSs) and band dispersions near the Fermi level. The FS sheets we observed are consistent with the shrinkage of the hole-like pockets around the Brillouin Zone (BZ) center and the expansion of the electron pockets around the BZ corner in the electron-doped compound as compared to the undoped parent compound. Band dispersions and FSs around the BZ center strongly depend on the photon energy, indicating the three-dimensional (3D) electronic structure. This observation suggests that the antiferromagnetism and superconductivity in the pnictides may have to be considered including the orbital-dependent 3D electronic structure, where FS nesting is not necessarily strong.

cond-mat.supr-con↗

arXiv2008

Electronic Structure and Electron Correlation in LaFeAsO_{1-x}F_x and LaFePO_{1-x}F_x

Photoemission spectroscopy is used to investigate the electronic structure of the newly discovered iron-based superconductors LaFeAsO_{1-x}F_x and LaFePO_{1-x}F_x. Line shapes of the Fe 2p core-level spectra suggest an itinerant character of Fe 3d electrons. The valence-band spectra are generally consistent with band-structure calculations except for the shifts of Fe 3d-derived peaks toward the Fermi level. From spectra taken in the Fe 3p -> 3d core-absorption region, we have obtained the experimental Fe 3d partial density of states, and explained it in terms of a band-structure calculation with a phenomenological self-energy correction, yielding a mass renormalization factor of ~< 2.

cond-mat.supr-con↗