Ab initio investigations of the Ca<sub>2</sub>IrO<sub>4</sub>-type structure as a "post-K<sub>2</sub>NiF<sub>4</sub>": Case study of Na<sub>2</sub>OsO<sub>4</sub>
| 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 | |
| hal.structure.identifier | Faculté des Sciences et de Génie Informatique | |
| dc.contributor.author | OUAÏNI, Naïm | |
| dc.date.issued | 2011 | |
| dc.identifier.issn | 1293-2558 | |
| dc.description.abstractEn | Deriving the energy-volume equation of state for Na<sub>2</sub>OsO<sub>4</sub> in its actual Ca<sub>2</sub>IrO<sub>4</sub>-type structure at high pressure and in hypothetic K<sub>2</sub>NiF<sub>4</sub>-type, 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> through which a tuning of the magnetism and conductivity can be achieved: while the oxide system is magnetically silent in Ca<sub>2</sub>IrO<sub>4</sub>-type due to spin pairing (<i>S</i> = 0 for <i>d</i><sup>2</sup> Os<sup>6+</sup>) with a semi-conducting behavior, a finite moment develops in the latter when spin polarization is accounted for (<i>S</i> = 1). | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.subject.en | Ca2IrO4 and K2NiF4-type structures | |
| dc.subject.en | DFT | |
| dc.subject.en | PAW GGA | |
| dc.subject.en | Chemical bonding | |
| dc.subject.en | Magnetism | |
| dc.title.en | Ab initio investigations of the Ca<sub>2</sub>IrO<sub>4</sub>-type structure as a "post-K<sub>2</sub>NiF<sub>4</sub>": Case study of Na<sub>2</sub>OsO<sub>4</sub> | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.solidstatesciences.2011.04.011 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Solid State Sciences | |
| bordeaux.page | 1396-1400 | |
| bordeaux.volume | 13 | |
| bordeaux.issue | 7 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00606549 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00606549v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Solid%20State%20Sciences&rft.date=2011&rft.volume=13&rft.issue=7&rft.spage=1396-1400&rft.epage=1396-1400&rft.eissn=1293-2558&rft.issn=1293-2558&rft.au=MATAR,%20Samir%20F.&DEMAZEAU,%20G%C3%A9rard&OUA%C3%8FNI,%20Na%C3%AFm&rft.genre=article |
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