# Lattice deformation and phase transition of aluminum nitride studied by density functional theory calculations

https://mdr.nims.go.jp/datasets/85ff19fe-deb9-421e-a066-51d070ef706f

## File

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## Id

85ff19fe-deb9-421e-a066-51d070ef706f

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-04-11T13:03:25.957973Z

## Updated at

2025-04-14T07:30:59.663895Z

## Published at

2025-04-14T05:56:21.009948Z

## Doi



## First published url

https://doi.org/10.2109/jcersj2.21190

## Date published

2022-07-01

## Recorded date published

2022

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Lattice deformation and phase transition of aluminum nitride studied by density
    functional theory calculations
  title_type: original
  lang: en

## Description

- description: Density functional theory (DFT) has been adopted to understand ferroelectricity
    in wurtzite (WZ)-type aluminum nitride (AlN). In particular, total energy of strained
    WZ-phase was compared with that of non-polar (NP)-phase as a transient state during
    polarity switching, aiming to predict possible lowering of coercive field, Ec
    by lattice deformation. It is confirmed that shrinkage of c-axis length and expansion
    of a-axis length are favorable for reduction of Ec. In addition, predicted residual
    stress appearing in transient NP-phase was obviously high, such as 30 GPa. These
    results suggest that attention to such high residual stress may be necessary to
    clarify polarity switching behavior under very high electric field.
  description_type: abstract
  lang: und

## Creator

- name: Kota Hasegawa
  role: author
- name: Takao Shimizu
  role: author
  orcid: https://orcid.org/0000-0001-9508-7601
  organization: National Institute for Materials Science
- name: Naoki Ohashi
  role: author
  orcid: https://orcid.org/0000-0002-4011-0031
  organization: National Institute for Materials Science

## Contact agent



## Publisher

organization: Ceramic Society of Japan

## Managing organization



## Keyword

- subject: AlN
  schema: not_defined
- subject: DFT
  schema: not_defined
- subject: Strain
  schema: not_defined
- subject: Stress
  schema: not_defined
- subject: Ferrorlrctricity
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Journal of the Ceramic Society of Japan
  issn: '13486535'
  volume: '130'
  issue: '7'
  start_page: 452
  end_page: 457
  article_number: '21190'

## Conference



## Related item



## Funding

- identifier: JPMXP0112101001
  funder_name: MEXT
- identifier: JPMJPR20B3
  funder_name: JST

## 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



## Software



## Custom property



## Fileset

- id: 932309ff-d227-4526-a8e3-e956ed681530
  filename: HasegawaK_JCSJ2022.pdf
  content_type: application/pdf
  size: 942655
  md5: f0200afdb74f6681ebe44a62886674e9
- id: 1b254778-1d8d-4a34-af3a-90443346c356
  filename: HasegawaK_JCSJ2022_SI.pdf
  content_type: application/pdf
  size: 134586
  md5: 8cf8b0bfb99aaffdd160cf73140b9402

## Thumbnail

fileset_id: 932309ff-d227-4526-a8e3-e956ed681530
filename: HasegawaK_JCSJ2022.pdf