# Finite-temperature                    <i>ab initio</i>                    structural optimization of the bilayer nickelate superconductor                    <math>                      <mrow>                        <msub>                          <mi>La</mi>                          <mn>3</mn>                        </msub>                        <msub>                          <mi>Ni</mi>                          <mn>2</mn>                        </msub>                        <msub>                          <mi>O</mi>                          <mn>7</mn>                        </msub>                      </mrow>                    </math>

https://mdr.nims.go.jp/datasets/bfda33c4-904e-4ef1-9e15-d4a519a10985

## File

- [2512.08251v1.pdf](https://mdr.nims.go.jp/filesets/1ea816c4-d177-4d43-a2eb-53b9943e473a/download) ([Detail](https://mdr.nims.go.jp/filesets/1ea816c4-d177-4d43-a2eb-53b9943e473a.md))

## Id

bfda33c4-904e-4ef1-9e15-d4a519a10985

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-10-16T01:53:45.355556Z

## Updated at

2026-10-18T23:41:48.000627Z

## Published at

2026-10-19T01:30:08.909803Z

## Doi



## First published url

https://doi.org/10.1103/qbnb-bzr6

## Date published

2026-08-10

## Recorded date published

2026-8

## Resource type

journal_article

## Manuscript type

authors_original

## Collection



## Title

- title: Finite-temperature                    <i>ab initio</i>                    structural
    optimization of the bilayer nickelate superconductor                    <mml:math
    xmlns:mml="http://www.w3.org/1998/Math/MathML">                      <mml:mrow>                        <mml:msub>                          <mml:mi>La</mml:mi>                          <mml:mn>3</mml:mn>                        </mml:msub>                        <mml:msub>                          <mml:mi>Ni</mml:mi>                          <mml:mn>2</mml:mn>                        </mml:msub>                        <mml:msub>                          <mml:mi
    mathvariant="normal">O</mml:mi>                          <mml:mn>7</mml:mn>                        </mml:msub>                      </mml:mrow>                    </mml:math>
  title_type: original
  lang: en

## Description

- description: We develop a first-principles framework for finite-temperature structural
    optimization that incorporates vibrational contributions to the free energy through
    anharmonic phonon theory. We extend and further improve the efficiency of the
    recent approach, enabling its application to systems in which the size of the
    primitive cell changes across structural phase transitions. Applying this framework
    to La3Ni2O7, we establish its pressure-temperature phase diagram and find that
    the slope of the phase boundary between the high-symmetry and low-symmetry phases
    is negative, with a magnitude of approximately -60 K / GPa. The present results
    provide a theoretical foundation for discussing how changes in crystal symmetry
    influence the emergence of superconductivity.
  description_type: abstract
  lang: und

## Creator

- name: Ryoma Asai
  role: author
- name: Ryotaro Arita
  role: author
- name: Takumi Chida
  role: author
- name: Ryota Masuki
  role: author
- name: Kazuhiko Kuroki
  role: author
- name: Terumasa Tadano
  role: author
  orcid: https://orcid.org/0000-0002-8132-2161
  organization: National Institute for Materials Science

## Contact agent



## Publisher

organization: American Physical Society (APS)

## Managing organization



## Keyword

- subject: La3Ni2O7
  schema: not_defined
- subject: Phonon
  schema: not_defined
- subject: Structural phase transition
  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: 1550235X
  article_number: L080504

## Conference



## Related item



## Funding

- identifier: JPMJPR23J6
  funder_name: Japan Science and Technology Agency
- identifier: 25H01246
  funder_name: Japan Society for the Promotion of Science
- identifier: 25H01252
  funder_name: Japan Society for the Promotion of Science
- identifier: 24H00190
  funder_name: Japan Society for the Promotion of Science
- identifier: JPMJKP25Z3
  funder_name: Japan Science and Technology Agency
- identifier: JPMJKP25Z7
  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



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## Process for specimen treatment



## Computational method



## Energy level/transition state



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## Fileset

- id: 1ea816c4-d177-4d43-a2eb-53b9943e473a
  filename: 2512.08251v1.pdf
  content_type: application/pdf
  size: 3247319
  md5: 64391b243d8f96df01074587a2debccf

## Thumbnail

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filename: 2512.08251v1.pdf