"Covalent magnetism" and invar-like behavior within ternary nitrides : an ab initio study
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Laboratoire de Physique Théorique, Departement de Physique | |
| dc.contributor.author | HOUARI, Abdesalem | |
| hal.structure.identifier | Laboratoire de Physique Théorique, Departement de Physique | |
| dc.contributor.author | BELKHIR, Mohamed-Akli | |
| hal.structure.identifier | Laboratoire de Chimie Physique des Matériaux [LCPM] | |
| dc.contributor.author | ZAKHOUR, Mirvat | |
| dc.date.issued | 2007 | |
| dc.identifier.issn | 0932-0776 | |
| dc.description.abstractEn | Magnetic properties and bonding analyses of perovskite structure-derivedTFe3N(T=Ru,Os)nitrides have been investigated within density functional theory using both pseudo potential and allelectron methods. At equilibrium, spin degenerate non-magnetic (NM) and ferromagnetic (FM) cal-culations of energyversusvolume show that the ground state of the two compounds is ferromagnetic.Magnetic moments of Ru/Os and Fe, respectively, being situated at two different crystallographicsites are studied over a wide range of the cubic lattice parameter. The volume expansion indicatesthat iron atoms show itinerant magnetism while Ru and Os exhibit a localized behavior. Importantmagnetovolume effects are observed, with saturation of the magnetic moment reached in RuFe3Nbutnot in OsFe3N. The electronic structure is visualized for the different binding characters Fe–Nver-susRu/Os–N with the help of electron localization plots. The density of states of the ferromagneticground state is interpreted on the basis of a covalent magnetic model which goes beyond the Stonerrigid band model. An Invar-like behavior is predicted for the two nitrides. | |
| dc.language.iso | en | |
| dc.publisher | Verlag der Zeitschrift Fuer Naturforschung | |
| dc.subject.en | Ternary iron nitrides | |
| dc.subject.en | Magnetic properties | |
| dc.subject.en | Magnetovolume effects | |
| dc.subject.en | Invar-like behavior | |
| dc.subject.en | Covalent magnetism | |
| dc.title.en | "Covalent magnetism" and invar-like behavior within ternary nitrides : an ab initio study | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1515/znb-2007-0702 | |
| dc.subject.hal | Chimie/Matériaux | |
| dc.subject.hal | Chimie/Chimie inorganique | |
| dc.subject.hal | Chimie/Chimie théorique et/ou physique | |
| bordeaux.journal | Zeitschrift fur Naturforschung B | |
| bordeaux.page | 881-890 | |
| bordeaux.volume | 62 | |
| bordeaux.issue | 7 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00158018 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00158018v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Zeitschrift%20fur%20Naturforschung%20B&rft.date=2007&rft.volume=62&rft.issue=7&rft.spage=881-890&rft.epage=881-890&rft.eissn=0932-0776&rft.issn=0932-0776&rft.au=MATAR,%20Samir%20F.&HOUARI,%20Abdesalem&BELKHIR,%20Mohamed-Akli&ZAKHOUR,%20Mirvat&rft.genre=article |
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