# Continuous crossover between insulating ferroelectrics and polar metals: <i>Ab initio</i> calculation of structural phase transitions of <math>  <mrow>    <mi>Li</mi>    <mi>B</mi>    <msub>      <mi>O</mi>      <mn>3</mn>    </msub>  </mrow></math> (<math>  <mrow>    <mi>B</mi>    <mo>=</mo>    <mi>Ta</mi>  </mrow></math>, W, Re, Os)

https://mdr.nims.go.jp/datasets/5cbe71f2-e405-4772-b733-9b65bdfcbe09

## Files

- [apssamp.ver6.pdf](https://mdr.nims.go.jp/filesets/2fdcad7f-b06e-4a57-8d7c-a9baafd23a8f/download) ([Detail](https://mdr.nims.go.jp/filesets/2fdcad7f-b06e-4a57-8d7c-a9baafd23a8f.md))

## Id

5cbe71f2-e405-4772-b733-9b65bdfcbe09

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-09-08T07:06:02.047135Z

## Updated at

2024-09-09T07:30:30.186389Z

## Published at

2024-09-09T07:30:30.465063Z

## Doi



## First published url

https://doi.org/10.1103/physrevb.110.094102

## Date published

2024-09-03

## Recorded date published

2024-9

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: 'Continuous crossover between insulating ferroelectrics and polar metals:
    <i>Ab initio</i> calculation of structural phase transitions of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>Li</mml:mi><mml:mi>B</mml:mi><mml:msub><mml:mi
    mathvariant="normal">O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>
    (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>B</mml:mi><mml:mo>=</mml:mo><mml:mi>Ta</mml:mi></mml:mrow></mml:math>,
    W, Re, Os)'
  title_type: original
  lang: en

## Description

- description: Inspired by the recent discovery of a new polar metal LiReO 3 by K.
    Murayama et al, we calculate the temperature (T)-dependent crystal structures
    of LiBO 3 with B = Ta, W, Re, Os, using the self-consistent phonon (SCPH) theory.
    We have reproduced the experimentally observed polar-nonpolar structural phase
    transitions and the transition temperatures (T c ) of LiTaO 3 , LiReO 3 , and
    LiOsO 3 . From the calculation, we predict that LiWO3  is a polar metal, which
    is yet to be tested experimentally. Upon doping electrons to the insulating LiTaO
    3 , the predicted T c is quickly suppressed and approaches those of the polar
    metals. Thus, there is a continuous crossover between ferroelectric insulators
    and polar metals if we dope electrons to the ferroelectric insulators. Investigating
    the detailed material dependence of the interatomic force constants (IFCs), we
    explicitly show that the suppression of T c in polar metals can be ascribed to
    the screening of the long-range Li-O interaction, which is caused by the presence
    of the itinerant electrons. The quantitative finite-temperature calculations do
    not show signs of unscreened long-range interactions by the weak electron-phonon
    coupling or enhancement of polar instabilities by carrier doping, as expected
    in some previous works.
  description_type: abstract
  lang: und

## Creator

- name: Ryota Masuki
  role: author
  orcid: https://orcid.org/0000-0002-5407-844X
- name: Takuya Nomoto
  role: author
  orcid: https://orcid.org/0000-0002-4333-6773
- name: Ryotaro Arita
  role: author
  orcid: https://orcid.org/0000-0001-5725-072X
- name: Terumasa Tadano
  role: author
  orcid: https://orcid.org/0000-0002-8132-2161
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26

## Contact agent



## Publisher

organization: American Physical Society (APS)

## Managing organization



## Keyword

- subject: first-principles calculation
  schema: not_defined
- subject: phonons
  schema: not_defined
- subject: structural phase transition
  schema: not_defined
- subject: polar metal
  schema: not_defined
- subject: lattice anharmonicity
  schema: not_defined

## Rights

- identifier: http://arxiv.org/licenses/nonexclusive-distrib/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Physical Review B
  issn: '24699950'
  volume: '110'
  issue: '9'
  article_number: '094102'

## Conference



## Related item



## Funding

- identifier: 21K03424
  funder_name: Japan Society for the Promotion of Science
- identifier: 19H05825
  funder_name: Japan Society for the Promotion of Science
- identifier: 22KJ1028
  funder_name: Japan Society for the Promotion of Science
- identifier: JPMJPR20L7
  funder_name: Japan Science and Technology Agency
- identifier: JPMJPR23J6
  funder_name: Japan Science and Technology Agency

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## Specimen



## Chemical composition



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## Fileset

- id: 2fdcad7f-b06e-4a57-8d7c-a9baafd23a8f
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  content_type: application/pdf
  size: 877281
  md5: d769d7ac9efba7b62cc147d8f480a498

## Thumbnail

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filename: apssamp.ver6.pdf