Ab initio study of MgH2: Destabilizing effects of selective substitutions by transition metals
| hal.structure.identifier | Faculté des Sciences et de Génie Informatique | |
| 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 et de Génie Informatique | |
| dc.contributor.author | OUAÏNI, Naïm | |
| dc.date.issued | 2014 | |
| dc.identifier.issn | 1293-2558 | |
| dc.description.abstractEn | The strong ionicity of H within rutile MgH2 is reduced by selective substitution of Mg by T (=Fe, Co, Ni, Pd, Pt) using trirutile super-structure host TMg2H6. These novel model systems, as computed in the quantum mechanical framework of density functional theory, showed a gradual decrease of the charges carried by H down to −0.02e improving the use of MgH2 for applications. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.subject.en | Intermetallic | |
| dc.subject.en | Interstitial content | |
| dc.subject.en | Bonding | |
| dc.subject.en | Electronic structure calculation | |
| dc.title.en | Ab initio study of MgH2: Destabilizing effects of selective substitutions by transition metals | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.solidstatesciences.2014.07.010 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Solid State Sciences | |
| bordeaux.page | 47-51 | |
| bordeaux.volume | 36 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-01060378 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-01060378v1 | |
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