# Stability of Correlated Insulating States in Molecular Conductors from First-Principles Calculation

https://mdr.nims.go.jp/datasets/9f0c739a-04bf-4124-ab06-301045faa7a8

## File

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## Id

9f0c739a-04bf-4124-ab06-301045faa7a8

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-11-20T07:29:23.572084Z

## Updated at

2024-11-21T07:30:38.250589Z

## Published at

2024-11-21T07:30:38.322306Z

## Doi



## First published url

https://doi.org/10.7566/jpsj.93.123704

## Date published

2024-12-15

## Recorded date published

2024-12-15

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Stability of Correlated Insulating States in Molecular Conductors from First-Principles
    Calculation
  title_type: original
  lang: en

## Description

- description: Electronic properties of molecular conductors exhibiting antiferromagnetic
    (AFM) spin order and charge order (CO) owing to electron correlation are studied
    using first-principles density functional theory calculations. We investigate
    two systems, a quasi-two-dimensional Mott insulator β′-(BEDT-TTF)2ICl2 with an
    AFM ground state, and several members of quasi-one-dimensional (TMTTF)2X showing
    CO. The stabilities of the AFM and CO states are compared between the use of a
    standard exchange-correlation functional based on the generalized gradient approximation
    and that of a range- separated hybrid functional; we find that the latter describes
    these states better. For β′-(BEDT-TTF)2ICl2, the AFM order is much stabilized
    with a wider band gap. For (TMTTF)2X, only by using the hybrid functional, the
    AFM insulating state is realized and the CO states coexisting with AFM order are
    stable under structural optimization, whose stability among different X shows
    the tendency consistent with experiments.
  description_type: abstract
  lang: und

## Creator

- name: Takao Tsumuraya
  role: author
  orcid: https://orcid.org/0000-0001-9063-9278
- name: Tsuyoshi Miyazaki
  role: author
  orcid: https://orcid.org/0000-0003-3534-4404
- name: Hitoshi Seo
  role: author

## Contact agent



## Publisher

organization: Physical Society of Japan

## Managing organization



## Keyword

- subject: First-principles calculations
  schema: not_defined
- subject: Density Functional Theory
  schema: not_defined
- subject: Molecular Conductors
  schema: not_defined
- subject: Strongly Correlated Systems
  schema: not_defined

## Rights

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

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## Journal

- title: Journal of the Physical Society of Japan
  issn: '00319015'
  volume: '93'
  issue: '12'

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## Funding

- identifier: 20H04463
  funder_name: Japan Society for the Promotion of Science
- identifier: 20H05883
  funder_name: Japan Society for the Promotion of Science
- identifier: 23K03333
  funder_name: Japan Society for the Promotion of Science
- identifier: 23H01129
  funder_name: Japan Society for the Promotion of Science
- identifier: 23H04047
  funder_name: Japan Society for the Promotion of Science

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## Fileset

- id: 98f70694-c6bf-4b78-a801-e9a492bec1ad
  filename: jpsj.93.123704.pdf
  content_type: application/pdf
  size: 1836861
  md5: de2fb84d12b87c9aebec8b99d1a01db7

## Thumbnail

fileset_id: 98f70694-c6bf-4b78-a801-e9a492bec1ad
filename: jpsj.93.123704.pdf