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Applied Physics Letters / Volume 79 / Issue 15 / STRUCTURAL, MECHANICAL, THERMODYNAMIC, AND OPTICAL PROPERTIES OF CONDENSED MATTER

Appl. Phys. Lett. 79, 2342 (2001); http://dx.doi.org/10.1063/1.1409590 (3 pages)

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

H. A. Kurtz1 and R. A. B. Devine2

1Department of Chemistry, University of Memphis, Memphis, Tennessee 38152
2Air Force Research Laboratory–Space Vehicles Directorate, 3550 Aberdeen Avenue, Kirtland Air Force Base, New Mexico 87117

(Received 25 May 2001; accepted 6 August 2001)

First-principles calculations have been employed to study clusters of Zr embedded in SiO2. 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 ZrxSi1−xO2 mixed-oxide systems for small amounts of Zr (x<0.3). An unusual sevenfold coordinated structure is described. © 2001 American Institute of Physics.

© 2001 American Institute of Physics

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KEYWORDS and PACS

Keywords

zirconium, metal clusters, density, density functional theory, total energy, perturbation theory, bonds (chemical), zirconium compounds, silicon compounds, permittivity

PACS

  • 77.22.Ch

    Permittivity (dielectric function)

  • 61.50.Lt

    Crystal binding; cohesive energy

  • 61.66.Fn

    Inorganic compounds

  • 71.15.Nc

    Total energy and cohesive energy calculations

  • 71.15.Mb

    Density functional theory, local density approximation, gradient and other corrections

  • 68.47.Jn

    Clusters on oxide surfaces

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.1409590

PUBLICATION DATA

ISSN

0003-6951 (print)  
1077-3118 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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