his.sePublications
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • 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
Method for calculating the electronic structure of correlated materials from a truly first-principles LDA+U scheme
University of Skövde, School of Life Sciences.ORCID iD: 0000-0002-7023-4043
Chiba University, Japan.
Max Planck Institut für Festkörperforschung, Germany.
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, no 24, 245113- p.Article in journal (Refereed) Published
Abstract [en]

We  present  a  method  for  calculating  the  electronic  structure  of  correlated  materials  based  on  a  truly first-principles local-density approximation (LDA)+U  scheme. Recently we suggested how to calculate U from first principles, using a method which we named constrained random-phase approximation. The input is simply  the  Kohn-Sham  eigenfunctions  and  eigenvalues  obtained  within  the  LDA.  In  our  proposed  self-consistent LDA+U scheme, we calculate the LDA+U eigenfunctions and eigenvalues and use these to extract U. The updated U is then used in the next iteration to obtain a new set of eigenfunctions and eigenvalues and the iteration is continued until convergence is achieved. The most significant result is that our numerical approach is indeed stable: it is possible to find the effective exchange and correlation interaction matrix in a self-consistent way, resulting in a significant improvement over the LDA results, regarding both the bandgap in NiO and the f-band exchange spin splitting in Gd but some discrepancies still remain.

Place, publisher, year, edition, pages
The American Physical Society , 2010. Vol. 81, no 24, 245113- p.
National Category
Natural Sciences
Research subject
Natural sciences
Identifiers
URN: urn:nbn:se:his:diva-4512DOI: 10.1103/PhysRevB.81.245113ISI: 000278767500001Scopus ID: 2-s2.0-77956304444OAI: oai:DiVA.org:his-4512DiVA: diva2:381911
Available from: 2010-12-29 Created: 2010-12-29 Last updated: 2016-04-13Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Karlsson, Krister
By organisation
School of Life Sciences
In the same journal
Physical Review B. Condensed Matter and Materials Physics
Natural Sciences

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 782 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • 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