TITLE

Role of bond coordination and molecular volume on the dielectric constant of mixed-oxide compounds

AUTHOR(S)
Kurtz, H. A.; Devine, R. A. B.
PUB. DATE
October 2001
SOURCE
Applied Physics Letters;10/8/2001, Vol. 79 Issue 15, p2342
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
First-principles calculations have been employed to study clusters of Zr embedded in SiO[sub 2]. Stable complexes are found with four, six, and seven oxygens coordinated to the Zr atom. Consistent with experiment, the higher coordinated complexes are the most stable. These also have a higher density, and hence, smaller molar volume. This smaller molar volume provides an explanation of the increased dielectric constant of Zr[sub x]Si[sub 1-x]O[sub 2] mixed-oxide systems for small amounts of Zr (x<0.3). An unusual sevenfold coordinated structure is described. © 2001 American Institute of Physics.
ACCESSION #
5306380

 

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