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High Pressure Research
An International Journal
Volume 29, 2009 - Issue 2
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Original Articles

Electronic structure calculations of high pressure phases of metal oxynitrides

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Pages 212-218 | Received 16 Dec 2008, Published online: 21 May 2009
 

Abstract

Ab initio calculations are undertaken to compare properties of some phases of several metal oxides, namely titanium, tantalum, niobium and tungsten. The crystal structures considered follow that found in ZrO2, namely monoclinic, cubic, tetragonal and orthorhombic. In general, it is found that high hydrostatic pressures are needed for synthesis of these materials, although each of them exhibit quite significant compressibility.

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