2001/09/17 by I. Schnell, I. schnell, G. Czycholl +1 · 1 citation
Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Advanced Chemical Physics Studies #Chemistry #Copper Interconnects and Reliability #Coulomb #Hubbard model #Matrix (chemical analysis) #Physics #Quantum mechanics #Surface and Thin Film Phenomena #Wannier function #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.65.075103
13 pages, 8 figures, 5 tables
arxiv created 2001/09/17 · openalex publication_date 2002/01/18 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We present first-principles calculations of optimally localized Wannier functions for Cu and use these for an ab initio determination of Hubbard (Coulomb) matrix elements. We use a standard linearized muffin-tin orbital calculation in the atomic-sphere approximation to calculate Bloch functions, and from these determine maximally localized Wannier functions using a method proposed by Marzari and Vanderbilt. The resulting functions were highly localized, with greater than 89% of the norm of the function within the central site for the occupied Wannier states. Two methods for calculating Coulomb matrix elements from Wannier functions are presented and applied to fcc Cu. For the unscreened on-site Hubbard U for the Cu 3d bands, we have obtained about 25 eV. These results are also compared with results obtained from a constrained local-density approximation calculation.