Ab initio study of the hydrogenation effects on the electronic, chemical, and magnetic structures of CeIrSb
| 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 | GAUDIN, Etienne | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | CHEVALIER, Bernard | |
| hal.structure.identifier | Institut für Anorganische und Analytische Chemie | |
| dc.contributor.author | PÖTTGEN, Rainer | |
| dc.date.issued | 2011 | |
| dc.identifier.issn | 1293-2558 | |
| dc.description.abstractEn | Hydrogenation of CeIrSb, leading to CeIrSbH, induces changes of the electronic structure that we address within the density functional theory. The ab initio positioning of hydrogen within the structure in slightly distorted Ce<sub>3</sub>Ir tetrahedra, allows to reproduce the experimental findings of a Ce valence change from intermediate to trivalent in CeIrSbH with an antiferromagnetic ground state. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.subject.en | Hydrogen | |
| dc.subject.en | Intermetallics | |
| dc.subject.en | Chemical effect | |
| dc.subject.en | Magnetic materials | |
| dc.subject.en | Electronic structures DFT | |
| dc.title.en | Ab initio study of the hydrogenation effects on the electronic, chemical, and magnetic structures of CeIrSb | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.solidstatesciences.2011.02.011 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Solid State Sciences | |
| bordeaux.page | 948-952 | |
| bordeaux.volume | 13 | |
| bordeaux.issue | 5 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00589665 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00589665v1 | |
| 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=5&rft.spage=948-952&rft.epage=948-952&rft.eissn=1293-2558&rft.issn=1293-2558&rft.au=MATAR,%20Samir%20F.&GAUDIN,%20Etienne&CHEVALIER,%20Bernard&P%C3%96TTGEN,%20Rainer&rft.genre=article |
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