Publication

Dielectric constants of Zr silicates: A first-principles study

Alfredo Pasquarello
2002
Journal Articles

Abstract

Using density-functional theory, we compute the optical and static dielectric constants for a set of Zr silicates modeled by various SiO2 crystals, with Zr atoms substitutional to Si, and by an amorphous structure. We then derive a microscopic scheme that relates the dielectric constants to structural units centered on Si and Zr atoms through the definition of characteristic parameters. Applied to amorphous (ZrO2)(x)(SiO2)(1-x), these schemes describe the observed dependence of the dielectric constants on the Zr concentration and highlight the role of ZrO6 units.

Official source

https://infoscience.epfl.ch/entities/publication/a751a91c-92e1-4e88-99a2-b46c8f94a885

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Alfredo Pasquarello
2002
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/a751a91c-92e1-4e88-99a2-b46c8f94a885

About this result

Related concepts (32)

Zirconium dioxide

Zirconium dioxide (ZrO2) (sometimes known as zirconia, not to be confused with zircon) is a white crystalline oxide of zirconium. Its most naturally occurring form, with a monoclinic crystalline structure, is the mineral baddeleyite. A dopant stabilized cubic structured zirconia, cubic zirconia, is synthesized in various colours for use as a gemstone and a diamond simulant. Zirconia is produced by calcining zirconium compounds, exploiting its high thermostability.

Silicon dioxide

Silicon dioxide, also known as silica, is an oxide of silicon with the chemical formula , most commonly found in nature as quartz. In many parts of the world, silica is the major constituent of sand. Silica is one of the most complex and most abundant families of materials, existing as a compound of several minerals and as a synthetic product. Notable examples include fused quartz, fumed silica, silica gel, opal and aerogels. It is used in structural materials, microelectronics (as an electrical insulator), and as components in the food and pharmaceutical industries.

Amorphous solid

In condensed matter physics and materials science, an amorphous solid (or non-crystalline solid) is a solid that lacks the long-range order that is characteristic of a crystal. The terms "glass" and "glassy solid" are sometimes used synonymously with amorphous solid; however, these terms refer specifically to amorphous materials that undergo a glass transition. Examples of amorphous solids include glasses, metallic glasses, and certain types of plastics and polymers. The term comes from the Greek a ("without"), and morphé ("shape, form").

Related publications (2)

Dielectric constants of Zr silicates: A first-principles study

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