Condensed Matter, abstract
cond-mat/0403131

From: David Vanderbilt [view email]
Date (v1): Wed, 3 Mar 2004 20:46:42 GMT   (99kb)
Date (revised v2): Thu, 14 Oct 2004 17:25:01 GMT   (97kb)

Amorphous ZrO2 from Ab-initio molecular dynamics: Structural, electronic and dielectric properties

Authors: Xinyuan Zhao (1 and 2), Davide Ceresoli (1), David Vanderbilt (1) ((1) Department of Physics and Astronomy, Rutgers University, (2) School of Physics, Georgia Institute of Technology)
Comments: 10 pages, with 10 postscript figures embedded. Uses REVTEX and epsf macros. Substantially revised relative to original version. Also available at this http URL
Subj-class: Materials Science
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 about 22, comparable to that of the monoclinic phase. This work is motivated by the search for improved gate dielectric materials for sub-0.1 micron CMOS technology, and may also have implications for HfO2 and for silicates of ZrO2 and HfO2.

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