Publication

Titanium oxides and silicates as high-kappa dielectrics: A first-principles investigation

Alfredo Pasquarello
2005
Journal Articles

Abstract

Using density functional theory, we investigate the structural, vibrational, and dielectric properties of titanium oxides and silicates, which have attracted considerable attention in the framework of the quest for alternative high-K materials. For the oxides,. three crystalline phases of titanium dioxide are considered. The first two are hypothetical; they are obtained by similarity with the cubic and tetragonal structure of zirconia ZrO2 or hafnia HfO2. The third is the rutile, a crystal that occurs naturally. For the silicates, we analyze a hypothetical TiSiO4 structure constructed by analogy with crystalline ZrSiO4 and HfSiO4 (zircon and hafnon). (C) 2004 Wiley Periodicals, Inc.

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https://infoscience.epfl.ch/entities/publication/33913ab8-8c34-4f84-bd57-979440f2aad7

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Alfredo Pasquarello
2005
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/33913ab8-8c34-4f84-bd57-979440f2aad7

About this result

Related concepts (32)

Cubic zirconia

Cubic zirconia (abbreviated CZ) is the cubic crystalline form of zirconium dioxide (ZrO2). The synthesized material is hard and usually colorless, but may be made in a variety of different colors. It should not be confused with zircon, which is a zirconium silicate (ZrSiO4). It is sometimes erroneously called cubic zirconium. Because of its low cost, durability, and close visual likeness to diamond, synthetic cubic zirconia has remained the most gemologically and economically important competitor for diamonds since commercial production began in 1976.

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.

Titanium

Titanium is a chemical element with the symbol Ti and atomic number 22. Found in nature only as an oxide, it can be reduced to produce a lustrous transition metal with a silver color, low density, and high strength, resistant to corrosion in sea water, aqua regia, and chlorine. Titanium was discovered in Cornwall, Great Britain, by William Gregor in 1791 and was named by Martin Heinrich Klaproth after the Titans of Greek mythology.

Related publications (8)

Titanium oxides and silicates as high-kappa dielectrics: A first-principles investigation

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