Investigation of changes in crystal and electronic structures by hydrogen within LaNi<sub>5</sub> from first-principles
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | AL ALAM, Adel F. | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Faculté des Sciences | |
| dc.contributor.author | NAKHL, M. | |
| hal.structure.identifier | Faculté des Sciences et de Génie Informatique | |
| dc.contributor.author | OUAINI, N. | |
| dc.date.issued | 2009 | |
| dc.identifier.issn | 1293-2558 | |
| dc.description.abstractEn | Hydrogenation of LaNi<sub>5</sub> <i>P6</i>/<i>mmm</i>, up to saturation brings modifications of the crystal structure with two possible space groups for LaNi<sub>5</sub>H<sub>7</sub>, <i>i.e. P6<sub>3</sub>mc</i> and <i>P31c</i>, determined experimentally. The energetics from computations within DFT allows pointing to the former as the most favorable one within a doubled cell along the <i>c</i>-axis with respect to LaNi<sub>5</sub>. Results also show a compensation of the volume expansion effects favorable to the onset of magnetization by the chemical bonding involving Ni–H bond leading to vanishing moments. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.subject.en | Haucke phase | |
| dc.subject.en | Hydride | |
| dc.subject.en | DFT | |
| dc.subject.en | VASP | |
| dc.subject.en | ASW | |
| dc.subject.en | Magnetic order | |
| dc.subject.en | Chemical bonding | |
| dc.subject.en | Bulk modulus | |
| dc.subject.en | Electronic specific-heat coefficient | |
| dc.title.en | Investigation of changes in crystal and electronic structures by hydrogen within LaNi<sub>5</sub> from first-principles | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.solidstatesciences.2009.02.026 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Solid State Sciences | |
| bordeaux.page | 1098-1106 | |
| bordeaux.volume | 11 | |
| bordeaux.issue | 6 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00392713 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00392713v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Solid%20State%20Sciences&rft.date=2009&rft.volume=11&rft.issue=6&rft.spage=1098-1106&rft.epage=1098-1106&rft.eissn=1293-2558&rft.issn=1293-2558&rft.au=AL%20ALAM,%20Adel%20F.&MATAR,%20Samir%20F.&NAKHL,%20M.&OUAINI,%20N.&rft.genre=article |
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