Structural, electronic, and dielectric properties of amorphous ZrO2 from ab initio molecular dynamics

Xinyuan Zhao, Davide Ceresoli, and David Vanderbilt
Phys. Rev. B 71, 085107 – Published 9 February 2005

Abstract

Realistic models of amorphous ZrO2 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-0.1μm complementary metal oxide semiconductor technology, and may also have implications for HfO2 and for silicates of ZrO2 and HfO2.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
3 More
  • Received 4 March 2004

DOI:https://doi.org/10.1103/PhysRevB.71.085107

©2005 American Physical Society

Authors & Affiliations

Xinyuan Zhao*, Davide Ceresoli, and David Vanderbilt

  • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA

  • *Present address: School of Physics, Georgia Institute of Technology, Atlanta, GA 30332.

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 71, Iss. 8 — 15 February 2005

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×