Phys. Rev. Lett. 99, 155504 (2007) [4 pages]Theoretical Prediction of Intrinsic Self-Trapping of Electrons and Holes in Monoclinic HfO2Received 17 July 2007; published 12 October 2007 We predict, by means of ab initio calculations, stable electron and hole polaron states in perfect monoclinic HfO2. 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 g-tensor components are calculated. © 2007 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.99.155504
DOI:
10.1103/PhysRevLett.99.155504
PACS:
61.72.Bb, 61.72.Ji, 71.15.Mb, 71.20.−b
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