Electronic structure calculations of high pressure phases of metal oxynitrides

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.

Keywords:

• oxynitrides
• compressibility
• density functional