# Semiconducting Heusler Compounds beyond the Slater-Pauling Rule

https://mdr.nims.go.jp/datasets/4eb7c407-bf81-48a5-a1ed-8fdc58a8e851

## File

- [PRX Energy--Semiconducting Heusler Compounds beyond the Slater-Pauling Rule.pdf](https://mdr.nims.go.jp/filesets/d884c601-d248-4298-8570-215d198d48db/download) ([Detail](https://mdr.nims.go.jp/filesets/d884c601-d248-4298-8570-215d198d48db.md))

## Id

4eb7c407-bf81-48a5-a1ed-8fdc58a8e851

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-10-05T11:07:16.677785Z

## Updated at

2024-10-07T05:41:32.283648Z

## Published at

2024-10-07T05:41:32.390764Z

## Doi



## First published url

https://doi.org/10.1103/prxenergy.3.033006

## Date published

2024-09-20

## Recorded date published

2024-9

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Semiconducting Heusler Compounds beyond the Slater-Pauling Rule
  title_type: original
  lang: en

## Description

- description: Heusler compounds with semiconducting properties represent an important
    class of functional materials. Usually, research on these systems is guided by
    simple electron counting rules, such as the Slater-Pauling principle.} Here, we
    report on the discovery of Heusler-type semiconductors, significantly deviating
    from the Slater-Pauling rule. We theoretically predict the occurrence of non-magnetic
    semiconducting ground states in various highly off-stoichiometric full-Heusler
    alloys, where self-substitution leads to a band gap opening.} This unexpected}
    trend is confirmed experimentally by thermoelectric transport measurements on
    a multitude of samples with up to 20,% substitution of Fe and V atoms. The band
    gap opening leads to an exceptionally large Seebeck coefficient in p-type thermoelectrics,
    previously limited by bipolar conduction and low density-of-states effective mass.
    } Consequently, our work presents a paradigm to tune the band gap of Heusler compounds
    by self-substitution and introduces a hitherto unexplored class of semiconductors
    with exceptional thermoelectric properties, offering significant potential for
    advancements in energy science and sustainable energy technologies.
  description_type: abstract
  lang: und

## Creator

- name: Michael Parzer
  role: author
- name: Fabian Garmroudi
  role: author
- name: Alexander Riss
  role: author
- name: Michele Reticcioli
  role: author
- name: Raimund Podloucky
  role: author
- name: Michael Stöger-Pollach
  role: author
- name: Evan Constable
  role: author
- name: Andrej Pustogow
  role: author
- name: Takao Mori
  role: author
  orcid: https://orcid.org/0000-0003-2682-1846
  organization: National Institute for Materials Science
- name: Ernst Bauer
  role: author

## Contact agent



## Publisher

organization: American Physical Society (APS)

## Managing organization



## Keyword

- subject: thermoelectric
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: PRX Energy
  issn: '27685608'
  volume: '3'
  issue: '3'
  article_number: '033006'

## Conference



## Related item



## Funding

- identifier: JPMJMI19A1
  funder_name: Japan Science and Technology Agency

## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



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## Fileset

- id: d884c601-d248-4298-8570-215d198d48db
  filename: PRX Energy--Semiconducting Heusler Compounds beyond the Slater-Pauling
    Rule.pdf
  content_type: application/pdf
  size: 5105039
  md5: ad527fc5dba048ec5e8479b8313c18d9

## Thumbnail

fileset_id: d884c601-d248-4298-8570-215d198d48db
filename: PRX Energy--Semiconducting Heusler Compounds beyond the Slater-Pauling Rule.pdf