BaBiO3is characterized by a charge disproportionation with half of the Bi atoms possessing a valence 3+and half a valence 5+. Because of self-interaction errors, local- and semilocal-density functionals fail todescribe 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 vibra-tional properties of BaBiO3. The results obtained using GWGreen’s function G and screened Coulombpotential Wbased schemes on top of hybrid functionals, including fully self-consistent GW calculations withvertex corrections in the dielectric screening, qualitatively confirm the Heyd-Scuseria-Ernzerhof picture but asystematic overestimation of the band gap by about 0.4 eV is obser

Structural, vibrational, and quasiparticle properties of the Peierls semiconductor BaBiO(3): A hybrid functional and self-consistent GW plus vertex-corrections study

Franchini, C.
;
2010

Abstract

BaBiO3is characterized by a charge disproportionation with half of the Bi atoms possessing a valence 3+and half a valence 5+. Because of self-interaction errors, local- and semilocal-density functionals fail todescribe 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 vibra-tional properties of BaBiO3. The results obtained using GWGreen’s function G and screened Coulombpotential Wbased schemes on top of hybrid functionals, including fully self-consistent GW calculations withvertex corrections in the dielectric screening, qualitatively confirm the Heyd-Scuseria-Ernzerhof picture but asystematic overestimation of the band gap by about 0.4 eV is obser
2010
Franchini, C.; Sanna, A.; Marsman, M.; Kresse, G.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/727219
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