Method for calculating the electronic structure of correlated materials from a truly first-principles LDA+U scheme

K. Karlsson, F. Aryasetiawan, and O. Jepsen
Phys. Rev. B 81, 245113 – Published 15 June 2010

Abstract

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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  • Received 30 September 2009

DOI:https://doi.org/10.1103/PhysRevB.81.245113

©2010 American Physical Society

Authors & Affiliations

K. Karlsson1,2,4, F. Aryasetiawan3,4, and O. Jepsen2,4

  • 1Department of Life Sciences, Högskolan i Skövde, 54128 Skövde, Sweden
  • 2Max Planck Institut für Festkörperforschung, D-705 06 Stuttgart, Germany
  • 3Graduate School of Advanced Integration Science, Chiba University, Chiba 263-8522, Japan
  • 4CREST, Japan Science and Technology Agency, Kawaguchi 332-0012, Japan

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Issue

Vol. 81, Iss. 24 — 15 June 2010

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