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Ab initio investigations of the electronic and magnetic structures of CoH and CoH2
hal.structure.identifier | Modelling and Simulation in Materials Science Laboratory | |
dc.contributor.author | RIANE, Rabah | |
hal.structure.identifier | Applied Physical Research Laboratory | |
dc.contributor.author | ABDICHE, A. | |
dc.contributor.author | HAMERELAINE, L. | |
dc.contributor.author | GUEMMOU, M. | |
hal.structure.identifier | Faculté des Sciences et de Génie Informatique | |
dc.contributor.author | OUAÏNI, Naïm | |
hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
dc.contributor.author | MATAR, Samir F. | |
dc.date.issued | 2013 | |
dc.identifier.issn | 1293-2558 | |
dc.description.abstractEn | First principles investigation of the structural, electronic and magnetic properties study of cobalt and the hydrides CoHx (x = 1, 2) show significant volume expansion effect versus Co-H bonding. As hydrogen is incorporated in the cobalt lattice, the density of states undergoes gradual modifications within the valence band and particularly near the Fermi level. A resulting strong reduction of magnetization characterizes the dihydride whereas the monohydride is revealed as a strong ferromagnet, like Co. | |
dc.language.iso | en | |
dc.publisher | Elsevier | |
dc.title.en | Ab initio investigations of the electronic and magnetic structures of CoH and CoH2 | |
dc.type | Article de revue | |
dc.identifier.doi | 10.1016/j.solidstatesciences.2013.05.010 | |
dc.subject.hal | Chimie/Matériaux | |
bordeaux.journal | Solid State Sciences | |
bordeaux.page | 77-81 | |
bordeaux.volume | 22 | |
bordeaux.peerReviewed | oui | |
hal.identifier | hal-00837885 | |
hal.version | 1 | |
hal.popular | non | |
hal.audience | Internationale | |
dc.subject.es | Cobalt hydrides | |
dc.subject.es | DFT | |
dc.subject.es | GGA | |
dc.subject.es | FP-LAPW | |
dc.subject.es | EOS | |
dc.subject.es | Magnetic properties | |
hal.origin.link | https://hal.archives-ouvertes.fr//hal-00837885v1 | |
bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Solid%20State%20Sciences&rft.date=2013&rft.volume=22&rft.spage=77-81&rft.epage=77-81&rft.eissn=1293-2558&rft.issn=1293-2558&rft.au=RIANE,%20Rabah&ABDICHE,%20A.&HAMERELAINE,%20L.&GUEMMOU,%20M.&OUA%C3%8FNI,%20Na%C3%AFm&rft.genre=article |
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