2008/03/05 by Cesare Franchini, C. Franchini, Antonio Sanna +9 · 2 citations
Materials Science · Physics and Astronomy · #FOS: Physical sciences #Iron-based superconductors research #Physics of Superconductivity and Magnetism #Strongly Correlated Electrons (cond-mat.str-el) #Superconductivity in MgB2 and Alloys #cond-mat.str-el
paper · pdf · doi:10.48550/arxiv.0803.0619
5 pages, 5 figures
openalex publication_date 2008/03/05 · arxiv created 2009/11/18 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
\rm BaBiO3 is characterized by a charge disproportionation with half of the Bi atoms possessing a valence 3+ and half a valence 5+. Because of selfinteraction errors, local and semi-local density functionals fail to describe the charge disproportionation quantitatively, yielding a too small structural distortion and no band gap. Using hybrid functionals we obtain a satisfactory description of the structural, electronic, optical, and vibrational properties of \rm BaBiO3. The results obtained using GW (Green's function G and screened Coulomb potential W) based schemes on top of hybrid functionals, including fully selfconsistent GW calculations with vertex corrections in the dielectric screening, qualitatively confirm the HSE picture but a systematic overestimation of the bandgap by about 0.4 eV is observed.