Structural, electronic, and dielectric properties of amorphous ZrO 2 from ab initio molecular dynamics

Xinyuan Zhao, Davide Ceresoli, David Vanderbilt

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126 Scopus citations


Realistic models of amorphous ZrO 2 are generated in a "melt-and-quench" fashion using ab initio molecular dynamics in a plane-wave pseudopotential formulation of density-functional theory. The structural properties of the resulting amorphous models are analyzed, with special attention to coordination statistics. The vibrational and dielectric properties of one of these models are then investigated from first principles using linear-response methods. The electronic dielectric constant and Born effective charges are found to be very similar to those of the crystalline phases. Encouragingly, the predicted total static dielectric constant is ∼22, comparable to that of the monoclinic phase. This work is motivated by the search for improved gate dielectric materials for sub-0.1-μm complementary metal oxide semiconductor technology, and may also have implications for HfO 2 and for silicates of ZrO 2 and HfO 2.

Original languageEnglish (US)
Article number085107
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number8
StatePublished - Feb 2005

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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