# Ferromagnetic ferroelectricity due to the Kugel-Khomskii mechanism of orbital ordering assisted by atomic Hund's second rule effects

https://mdr.nims.go.jp/datasets/b28dbc54-790c-41f9-a038-b432068cc940

## File

- [PhysRevB.110.205116.pdf](https://mdr.nims.go.jp/filesets/998981a6-879e-485c-87bf-dce3f54c554f/download) ([Detail](https://mdr.nims.go.jp/filesets/998981a6-879e-485c-87bf-dce3f54c554f.md))

## Id

b28dbc54-790c-41f9-a038-b432068cc940

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-11-08T05:13:31.960421Z

## Updated at

2024-11-08T07:30:28.072244Z

## Published at

2024-11-08T07:30:28.170121Z

## Doi



## First published url

https://doi.org/10.1103/PhysRevB.110.205116

## Date published

2024-11-07

## Recorded date published

2024-11

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Ferromagnetic ferroelectricity due to the Kugel-Khomskii mechanism of orbital
    ordering assisted by atomic Hund's second rule effects
  title_type: original
  lang: en

## Description

- description: 'The exchange interactions in insulators depend on the orbital state
    of magnetic ions, obeying certain phenomenological principles, known as  Goodenough-Kanamori-Anderson
    rules. Particularly, the ferro order of alike orbitals tends to stabilize antiferromagnetic
    interactions, while the antiferro order of unlike orbitals favors ferromagnetic
    interactions. The Kugel-Khomskii theory provides a universal view on such coupling
    between spin and orbital degrees of freedom, based on the superexchange processes:
    namely, for a given magnetic order, the occupied orbitals tend to arrange in a
    way to further minimize the exchange energy. Then, if two magnetic sites are connected
    by the spatial inversion, the antiferro orbital order should lead to the ferromagnetic
    coupling and break the inversion symmetry. This constitutes the basic idea of
    our work, which opens a new route for designing ferromagnetic ferroelectrics --
    the rare but fundamentally and practically important multiferroic materials. After
    illustrating the basic idea on toy-model examples, we propose that such behavior
    can be indeed realized in the van der Waals ferromagnet VI3, employing for this
    analysis the realistic model derived from first-principles calculations for magnetic
    3d bands. We argue that the intraatomic Coulomb interactions responsible for Hund''s
    second rule, acting against the crystal field, tend to restore the orbital degeneracy
    of the ionic d2 state in VI3 and, thus, provide a necessary flexibility for activating
    the Kugel-Khomskii mechanism of the orbital ordering. In the honeycomb lattice,
    this orbital ordering breaks the inversion symmetry, stabilizing the ferromagnetic-ferroelectric
    ground state. The symmetry breaking leads to the canting of magnetization, which
    can be further controlled by the magnetic field, producing a huge change of electric
    polarization. '
  description_type: abstract
  lang: eng

## Creator

- name: I. V. Solovyev
  role: author
  orcid: https://orcid.org/0000-0002-2010-9877
  organization: National Institute for Materials Science
  department: Research Center for Materials Nanoarchitectonics (MANA)/Quantum Materials
    Field/Quantum Materials Modeling Group
  ror: https://ror.org/026v1ze26
- name: R. Ono
  role: author
  organization: National Institute for Materials Science
  department: Research Center for Materials Nanoarchitectonics (MANA)/Quantum Materials
    Field/Quantum Materials Modeling Group
  ror: https://ror.org/026v1ze26
- name: S. A. Nikolaev
  role: author
  organization: Osaka University

## Contact agent



## Publisher

organization: American Physical Society

## Managing organization



## Keyword

- subject: ferroelectricity
  schema: not_defined
- subject: ferromagnetism
  schema: not_defined
- subject: multiferroic
  schema: not_defined
- subject: van der Waals materials
  schema: not_defined
- subject: electronic structure calculations
  schema: not_defined
- subject: orbital ordering
  schema: not_defined
- subject: Hund's rules
  schema: not_defined

## Rights

- description: "Published by the American Physical Society under the terms of the\r\nCreative
    Commons Attribution 4.0 International license. Further\r\ndistribution of this
    work must maintain attribution to the author(s)\r\nand the published article’s
    title, journal citation, and DOI."
  identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: PHYSICAL REVIEW B
  issn: '24699950'
  volume: '110'
  article_number: '205116'

## Conference



## Related item



## Funding

- identifier: KAKENHI Grant No. JP23KJ2165
  funder_name: JSPS

## Instrument



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## Measurement method



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## Fileset

- id: 998981a6-879e-485c-87bf-dce3f54c554f
  filename: PhysRevB.110.205116.pdf
  content_type: application/pdf
  size: 2565677
  md5: eb13224dafad0e9b6a366f0eaf2e5ed5

## Thumbnail

fileset_id: 998981a6-879e-485c-87bf-dce3f54c554f
filename: PhysRevB.110.205116.pdf