MATAR, Samir F.; DEMAZEAU, Gérard

doi:10.1016/j.cplett.2010.12.054

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MATAR, Samir F.
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

DEMAZEAU, Gérard
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]

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Chemical Physics Letters. 2011, vol. 503, n° 1-3, p. 49-52

Elsevier

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Deriving the energy-volume equations of state EOS for Ca2PtO4 in Ca2IrO4-type and in K2NiF4-type (knf) structures, leads to energy destabilization at a larger volume for the latter and to propose the former as a post-K2NiF4–pknf–occurring at high pressures with a reduced dimensionality 2D-knf → 1D-pknf and a rearrangement of the PtO6 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.< Leer menos

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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

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