We predict, by means of ab initio calculations, stable electron and hole polaron states in perfect monoclinic . Hole polarons are localized on oxygen atoms in the two oxygen sublattices. An electron polaron is localized on hafnium atoms. Small barriers for polaron hopping suggest relatively high mobility of trapped charges. The one-electron energy levels in the gap, optical transition energies and ESR -tensor components are calculated.
- Received 17 July 2007
©2007 American Physical Society