# Autonomous search for half-metallic materials with            <i>B</i>            2 structure

https://mdr.nims.go.jp/datasets/d4b86d39-e403-4b4c-8b8b-41547fb4537e

## File

- [Autonomous search for half-metallic materials with B2 structure.pdf](https://mdr.nims.go.jp/filesets/dd27a3c7-b8d9-4600-8fcc-9888cb177e8c/download) ([Detail](https://mdr.nims.go.jp/filesets/dd27a3c7-b8d9-4600-8fcc-9888cb177e8c.md))

## Id

d4b86d39-e403-4b4c-8b8b-41547fb4537e

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-10-03T06:25:29.073020Z

## Updated at

2024-10-03T23:30:32.780024Z

## Published at

2024-10-03T23:30:32.847799Z

## Doi



## First published url

https://doi.org/10.1080/27660400.2024.2403966

## Date published

2024-12-31

## Recorded date published

2024-12-31

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: |-
    Autonomous search for half-metallic materials with
                <i>B</i>
                2 structure
  title_type: original
  lang: en

## Description

- description: Exploring vast material spaces efficiently is challenging in materials
    science. Autonomous methods for material search—integrating machine learning and
    ab initio calculations—have emerged as powerful alternatives to traditional approaches,
    which are often time-consuming and limited in scope. Although these autonomous
    methods have been applied to various material systems, the extensive material
    space of B2 structured materials for half-metallicity remains largely unexplored.
    Herein, we introduce a simulation-based autonomous search approach to identify
    B2 structured alloys exhibiting high spin polarization of sp conduction electrons
    (Psp), sp minority spin band gap (Gsp), and Curie temperature (Tc). The proposed
    method explores the material space of disordered quaternary B2 magnetic alloys
    using the Korringa–Kohn–Rostoker coherent potential approximation and Bayesian
    optimization. Over a continuous search of approximately 100 days, the system identified
    Co1.0Mn0.7Al0.3 as a promising candidate, demonstrating high values of Psp, Gsp,
    and Tc. Although additional experimental and theoretical validation is necessary,
    this study demonstrates the potential of autonomous material search methods to
    expedite material discovery and enhance material property optimization.
  description_type: abstract
  lang: und

## Creator

- name: Yuma Iwasaki
  role: author
  orcid: https://orcid.org/0000-0002-7117-277X
- name: Ryo Toyama
  role: author
  orcid: https://orcid.org/0000-0002-7398-5803
- name: Takahiro Yamazaki
  role: author
  orcid: https://orcid.org/0000-0003-0738-9373
- name: Yasuhiko Igarashi
  role: author
  orcid: https://orcid.org/0000-0003-1042-6657
- name: Masato Kotsugi
  role: author
  orcid: https://orcid.org/0000-0002-4841-1808
- name: Yuya Sakuraba
  role: author
  orcid: https://orcid.org/0000-0003-4618-9550

## Contact agent



## Publisher

organization: Informa UK Limited

## Managing organization



## Keyword

- subject: Machine learning
  schema: not_defined
- subject: Autonomous
  schema: not_defined
- subject: ab initio
  schema: not_defined
- subject: Half metal
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin



## Embargo



## Journal

- title: 'Science and Technology of Advanced Materials: Methods'
  issn: '27660400'
  volume: '4'
  issue: '1'

## Conference



## Related item



## Funding

- identifier: JPMJCR21O1
  funder_name: Core Research for Evolutional Science and Technology

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



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## Process for specimen treatment



## Computational method



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## Fileset

- id: dd27a3c7-b8d9-4600-8fcc-9888cb177e8c
  filename: Autonomous search for half-metallic materials with B2 structure.pdf
  content_type: application/pdf
  size: 5084282
  md5: 31fb7969225fed90c403f1fb316d266a

## Thumbnail

fileset_id: dd27a3c7-b8d9-4600-8fcc-9888cb177e8c
filename: Autonomous search for half-metallic materials with B2 structure.pdf