# High-throughput computational screening of Heusler compounds with phonon considerations for enhanced material discovery

https://mdr.nims.go.jp/datasets/eb5e8913-ba12-4715-adde-bf37ca10b692

## File

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## Id

eb5e8913-ba12-4715-adde-bf37ca10b692

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## Visibility

open_to_public

## State

published

## Created at

2025-09-10T08:54:53.100534Z

## Updated at

2025-09-11T03:30:19.400274Z

## Published at

2025-09-11T03:19:20.593543Z

## Doi



## First published url

https://doi.org/10.1016/j.actamat.2025.121312

## Date published

2025-07-16

## Recorded date published

2025-9

## Resource type

journal_article

## Manuscript type

authors_original

## Collection



## Title

- title: High-throughput computational screening of Heusler compounds with phonon
    considerations for enhanced material discovery
  title_type: original
  lang: en

## Description

- description: High-throughput (HTP) <i>ab</i> <i>initio</i> calculations are performed
    on 27,865 Heusler compositions, covering a broad range of regular, inverse, and
    half-Heusler compounds in both cubic and tetragonal phases. In addition to conventional
    stability metrics, such as formation energy, Hull distance, and magnetic critical
    temperature <i>T</i><sub>c</sub>, phonon stability is assessed by systematically
    conducting <i>ab</i> <i>initio</i> phonon calculations for over 8,000 compounds.
    The performance of <i>ab</i> <i>initio</i> stability criteria is systematically
    assessed against 189 experimentally synthesized compounds, and magnetic critical
    temperature calculations are validated using 59 experimental data points. As a
    result, we identify 631 stable compounds as promising candidates for further functional
    material exploration. Notably, 47 low-moment ferrimagnets are identified, with
    their spin polarization and anomalous Hall/Nernst conductivity calculated to provide
    insights into potential applications in spintronics and energy harvesting. Furthermore,
    our analyses reveal a linear relationship between <i>T</i><sub>c</sub> and magnetization
    in 14 systems and correlations between stability and atomic properties such as
    atomic radius and ionization energy. The regular/inverse structures preference
    in <i>X<sub>2</sub>YZ</i> compound and tetragonal distortion are also investigated
    for a broad Heusler family.
  description_type: abstract
  lang: und

## Creator

- name: Enda Xiao
  role: author
  orcid: https://orcid.org/0000-0002-4372-1575
- name: Terumasa Tadano
  role: author
  orcid: https://orcid.org/0000-0002-8132-2161

## Contact agent



## Publisher

organization: Elsevier BV

## Managing organization



## Keyword

- subject: Heusler alloys
  schema: not_defined
- subject: High-throughput calculations
  schema: not_defined
- subject: Phonon stability
  schema: not_defined
- subject: Curie temperature
  schema: not_defined
- subject: Compensated ferrimagnet
  schema: not_defined

## Rights

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

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## Embargo



## Journal

- title: Acta Materialia
  issn: '13596454'
  volume: '297'
  article_number: '121312'

## Conference



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## Funding

- identifier: JPMXP1122715503
  funder_name: MEXT
- identifier: JPMXP1020230327
  funder_name: MEXT

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## Fileset

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  filename: main.pdf
  content_type: application/pdf
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## Thumbnail

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