First principles study of Ca<sub>2</sub>PtO<sub>4</sub> in K<sub>2</sub>NiF<sub>4</sub> and ‘post-K<sub>2</sub>NiF<sub>4</sub>' type structures
Language
en
Article de revue
This item was published in
Chemical Physics Letters. 2011, vol. 503, n° 1-3, p. 49-52
Elsevier
English Abstract
Deriving the energy-volume equations of state EOS for Ca<sub>2</sub>PtO<sub>4</sub> in Ca<sub>2</sub>IrO<sub>4</sub>-type and in K<sub>2</sub>NiF<sub>4</sub>-type (knf) structures, leads to energy destabilization at a ...Read more >
Deriving the energy-volume equations of state EOS for Ca<sub>2</sub>PtO<sub>4</sub> in Ca<sub>2</sub>IrO<sub>4</sub>-type and in K<sub>2</sub>NiF<sub>4</sub>-type (knf) structures, leads to energy destabilization at a larger volume for the latter and to propose the former as a post-K<sub>2</sub>NiF<sub>4</sub>–pknf–occurring at high pressures with a reduced dimensionality 2D-knf → 1D-pknf and a rearrangement of the <i>PtO<sub>6</sub></i> octahedra from corner sharing in knf to edge sharing in pknf. Bader charge analysis indicates an increased covalence of Pt–O bond with such a transformation. The lowered dimensionality is also illustrated from the density of states.Read less <
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