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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
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | DEMAZEAU, Gérard | |
| dc.date.issued | 2011 | |
| dc.identifier.issn | 0009-2614 | |
| dc.description.abstractEn | 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. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.title.en | 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 | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.cplett.2010.12.054 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Chemical Physics Letters | |
| bordeaux.page | 49-52 | |
| bordeaux.volume | 503 | |
| bordeaux.issue | 1-3 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00565256 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00565256v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Chemical%20Physics%20Letters&rft.date=2011&rft.volume=503&rft.issue=1-3&rft.spage=49-52&rft.epage=49-52&rft.eissn=0009-2614&rft.issn=0009-2614&rft.au=MATAR,%20Samir%20F.&DEMAZEAU,%20G%C3%A9rard&rft.genre=article |
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