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Direct correlation between the 31P MAS NMR response and the electronic structure of some Transition-Metal Phosphides

hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorBECKAERT, Emilie
hal.structure.identifierInstitut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]
dc.contributor.authorBERNARDI, Jerome
hal.structure.identifierInstitut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]
dc.contributor.authorBOYANOV, Simeon
hal.structure.identifierInstitut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]
dc.contributor.authorMONCONDUIT, Laure
hal.structure.identifierInstitut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM ICMMM]
dc.contributor.authorDOUBLET, Marie-Liesse
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMÉNÉTRIER, Michel
dc.date.created2008
dc.date.issued2008
dc.identifier.issn1932-7447
dc.description.abstractEnA series of binary transition metal phosphides (Ni3P, Ni12P5, Ni2P, Ni5P4, NiP, NiP2, FeP, FeP2, FeP4, VP2, CoP) were investigated by solid state 31P MAS NMR, leading to rather different lineshapes, shifts, relaxation times, and temperature-dependences. The electronic structures of these compounds were computed using various DFT codes, based either on plane waves PAW potentials (VASP), or on all-electron basis sets in the FPLAPW formalism (Wien2K). Depending on the electronic features of the phosphide, self-interaction corrected formalisms (DFT+U or PBE0 hybrid functional) were also used to reach a better description of the electronic ground state and to establish a correlation with the shape and the nature of the NMR signals. As a result of the analysis, the main categories are diamagnetic compounds (FeP4, NiP2) and metallic ones, either real (VP2) or with some electronic localisation in band tails (Ni12P5, Ni2P, Ni5P4, NiP), or with spin-polarized conduction bands (CoP, FeP). FeP2 appears somewhat ambiguous, both based on the various computational results and on the NMR characteristics. Besides, FeP4 is the only compound for which very clear J couplings resulting from P-P bonds were observed.
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.title.enDirect correlation between the 31P MAS NMR response and the electronic structure of some Transition-Metal Phosphides
dc.typeArticle de revue
dc.identifier.doi10.1021/jp808122q
dc.subject.halPhysique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
dc.subject.halChimie/Chimie théorique et/ou physique
dc.subject.halPhysique [physics]/Physique Nucléaire Expérimentale [nucl-ex]
dc.subject.halChimie/Matériaux
bordeaux.journalJournal of Physical Chemistry C
bordeaux.page20481-20490
bordeaux.volume112
bordeaux.issue51
bordeaux.peerReviewedoui
hal.identifierhal-00340106
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00340106v1
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