Polaronic Hole Trapping in Doped BaBiO3

Autor(en)

Cesare Franchini, Georg Kresse, Raimund Podloucky

Abstrakt

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.

Organisation(en)

Computergestützte Materialphysik, Institut für Physikalische Chemie

Journal

Physical Review Letters

Band

102

Anzahl der Seiten

4

ISSN

0031-9007

DOI

https://doi.org/10.1103/PhysRevLett.102.256402

Publikationsdatum

2009

Peer-reviewed

Ja

ÖFOS 2012

104017 Physikalische Chemie, 104011 Materialchemie, 103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/57acd425-caf5-445f-8231-863c00ef1f8d