Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2

Keith P. McKenna, Matthew J. Wolf, Alexander L. Shluger, Stephan Lany, Alex Zunger

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We demonstrate that the three-dimensional (3D) binary monoclinic oxides HfO 2 and ZrO 2 exhibit quasi-2D polaron localization and conductivity, which results from a small difference in the coordination of two oxygen sublattices in these materials. The transition between a 2D large polaron into a zero-dimensional small polaron state requires overcoming a small energetic barrier. These results demonstrate how a small asymmetry in the lattice structure can determine the qualitative character of polaron localization and significantly broaden the realm of quasi-2D polaron systems.

Original languageAmerican English
Article numberArticle No. 116403
Number of pages5
JournalPhysical Review Letters
Issue number11
StatePublished - 2012

NREL Publication Number

  • NREL/JA-5900-55000


  • binary monoclinic oxides
  • conductivity
  • HfO2
  • ZrO2


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