Polaronic Hole Trapping in Doped BaBiO3

Cesare Franchini, Georg Kresse, Raimund Podloucky

Veröffentlichungen: Beitrag in FachzeitschriftArtikelPeer Reviewed

Abstract

The present ab initio study shows that in BaBiO3, Bi3+ sites can trap two holes from the valence band to form Bi5+ cations. The trapping is accompanied by large local lattice distortions; therefore the composite particle consisting of the electronic hole and the local lattice phonon field forms a polaron. Our study clearly shows that even sp elements can trap carriers at lattice sites, if local lattice relaxations are sufficiently large to screen the localized hole. The derived model describes all relevant experimental results, and settles the issue of why hole-doped BaBiO3 remains semiconducting upon moderate hole doping.
OriginalspracheEnglisch
Aufsatznummer256402
Seitenumfang4
FachzeitschriftPhysical Review Letters
Jahrgang102
Ausgabenummer25
DOIs
PublikationsstatusVeröffentlicht - 2009

ÖFOS 2012

  • 104017 Physikalische Chemie
  • 104011 Materialchemie
  • 103018 Materialphysik

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