uu.seUppsala University Publications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Manipulating magnetism of MnO nano-clusters by tuning the stoichiometry and charge state
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2015 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 27, no 5, 056002- p.Article in journal (Refereed) Published
Abstract [en]

In this paper, we have studied the composition dependent evolution of geometric and magnetic structures of MnO clusters within density functional theory. The magnetic structures are determined by the competition between direct and superexchange interactions, which have been analyzed by the parameters obtained from maximally localized Wannier functions. The intrinsic electronic structures of the clusters have been thoroughly studied by looking into the hybridization (quantified using the Hybridization Index) and charge transfer scenario. Further, the importance of electron correlation in describing simple Mn-dimer and MnO clusters has been discussed within the Hubbard model and hybrid exchange-correlation functional. Our calculated vertical detachment energies of off-stoichiometric MnO clusters compare well with the recent experimental results. Interestingly, the charged state of the cluster strongly influences the geometry and the magnetic structure of the cluster, which are very different from the corresponding neutral counterpart. We have demonstrated that the exchange interaction between Mn atoms can be switched between ferromagnetic and anitiferromagnetic ones by changing the charge state and hence can be useful for spin-based information technology.

Place, publisher, year, edition, pages
2015. Vol. 27, no 5, 056002- p.
Keyword [en]
charge state, cluster, hybridization index, magnetism
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-246335DOI: 10.1088/0953-8984/27/5/056002ISI: 000348494300020PubMedID: 25604275OAI: oai:DiVA.org:uu-246335DiVA: diva2:794075
Available from: 2015-03-10 Created: 2015-03-05 Last updated: 2017-12-04Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textPubMed

Authority records BETA

Ganguly, ShreemoyeeAutieri, CarmineSanyal, Biplab

Search in DiVA

By author/editor
Ganguly, ShreemoyeeAutieri, CarmineSanyal, Biplab
By organisation
Materials Theory
In the same journal
Journal of Physics: Condensed Matter
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 765 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf