2007/03/19 by Dong-Kyun Seo, Dong‐Kyun Seo · 1 citation
Physics and Astronomy · #Advanced Chemical Physics Studies #Physics of Superconductivity and Magnetism #Rare-earth and actinide compounds #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.76.033102
published as PHYSICAL REVIEW B 76, 033102 2007 · 4 pages, 3 figures and 1 table. 4 files in the uploaded zip file
arxiv created 2007/03/19 · openalex publication_date 2007/07/18 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
We present one critical aspect of the LDA+U method regarding its self-interaction correction of the local density approximation (LDA). By re-examining the mean-field approximation on the Hubbard energy in the Hartree-Fock form, we have derived an LDA ``double-counting'' energy expression which led to a more reasonable self-interaction correction in an alternative LDA+U scheme. For the bulk Gd metal, the alternative scheme resulted in electronic properties more consistent with experiments in comparison to the LDA and the existing LDA+U schemes.