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Method for calculating the electronic structure of correlated materials from a truly first-principles LDA+U scheme
Högskolan i Skövde, Institutionen för vård och natur.ORCID-id: 0000-0002-7023-4043
Chiba University, Japan.
Max Planck Institut für Festkörperforschung, Germany.
2010 (engelsk)Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, nr 24, s. 245113-Artikkel i tidsskrift (Fagfellevurdert) 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.

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The American Physical Society , 2010. Vol. 81, nr 24, s. 245113-
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URN: urn:nbn:se:his:diva-4512DOI: 10.1103/PhysRevB.81.245113ISI: 000278767500001Scopus ID: 2-s2.0-77956304444OAI: oai:DiVA.org:his-4512DiVA, id: diva2:381911
Tilgjengelig fra: 2010-12-29 Laget: 2010-12-29 Sist oppdatert: 2017-12-11bibliografisk kontrollert

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