The system will be going down for regular maintenance. Please save your work and logout.

Show simple item record

hal.structure.identifierFaculté des Sciences et de Génie Informatique
dc.contributor.authorAL ALAM, Adel F.
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
hal.structure.identifierFaculté des Sciences et de Génie Informatique
dc.contributor.authorOUAÏNI, Naïm
dc.date.issued2014
dc.identifier.issn1293-2558
dc.description.abstractEnThe 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.isoen
dc.publisherElsevier
dc.subject.enIntermetallic
dc.subject.enInterstitial content
dc.subject.enBonding
dc.subject.enElectronic structure calculation
dc.title.enAb initio study of MgH2: Destabilizing effects of selective substitutions by transition metals
dc.typeArticle de revue
dc.identifier.doi10.1016/j.solidstatesciences.2014.07.010
dc.subject.halChimie/Matériaux
bordeaux.journalSolid State Sciences
bordeaux.page47-51
bordeaux.volume36
bordeaux.peerReviewedoui
hal.identifierhal-01060378
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01060378v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Solid%20State%20Sciences&rft.date=2014&rft.volume=36&rft.spage=47-51&rft.epage=47-51&rft.eissn=1293-2558&rft.issn=1293-2558&rft.au=AL%20ALAM,%20Adel%20F.&MATAR,%20Samir%20F.&OUA%C3%8FNI,%20Na%C3%AFm&rft.genre=article


Files in this item

FilesSizeFormatView

There are no files associated with this item.

This item appears in the following Collection(s)

Show simple item record