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Titolo: Structural, vibrational, and quasiparticle properties of the Peierls semiconductor BaBiO3: A hybrid functional and self-consistent GW plus vertex-corrections study
Autori: 
Data di pubblicazione: 2010
Rivista: 
PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS  
Abstract: BaBiO3 is 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 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 BaBiO3. The results obtained using GW (Green's function G and screened Coulomb potential W) based schemes on top of hybrid functionals, including fully self-consistent GW calculations with vertex corrections in the dielectric screening, qualitatively confirm the Heyd-Scuseria-Ernzerhof picture but a systematic overestimation of the band gap by about 0.4 eV is observed.
Handle: http://hdl.handle.net/11584/109724
Tipologia:1.1 Articolo in rivista

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