2004/01/14 by Z. Wu, Zhigang Wu, David J. Singh +2 · 33 citations
Materials Science · Mathematics · Physics and Astronomy · #Band gap #Character (mathematics) #Condensed matter physics #Density functional theory #Electronic band structure #Electronic structure #Geometry #Iron-based superconductors research #Local-density approximation #Materials science #Mathematics #Physics #Point (geometry) #Quantum mechanics #Rare-earth and actinide compounds #Superconductivity in MgB2 and Alloys #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.69.193105
published in Physical Review B 69(19) (American Physical Society) · 1 figure
arxiv created 2004/01/14 · openalex publication_date 2004/05/18 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We report calculations of the electronic structure of CaB6 using the weighted density approximation (WDA) to density-functional theory. We find a semiconducting band structure with a sizable gap, in contrast to local-density approximation (LDA) results, but in accord with recent experimental data. In particular, we find an X-point band gap of 0.8 eV. The WDA correction of the LDA error in describing the electronic structure of CaB6 is discussed in terms of the orbital character of the bands and the better cancellation of self-interactions within the WDA.