Spin dimer and electronic band structure analyses of the ferromagnetism versus antiferromagnetism in SeCuO3 and TeCuO3
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | VILLESUZANNE, Antoine | |
| hal.structure.identifier | Department of Chemistry, North Carolina Raleigh | |
| dc.contributor.author | WHANGBO, Myung-Hwan | |
| hal.structure.identifier | Central Research & Development, Experimental Station | |
| dc.contributor.author | SUBRAMANIAN, M. A. | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| dc.date.issued | 2005 | |
| dc.identifier.issn | 0897-4756 | |
| dc.description.abstractEn | On the basis of spin dimer analysis and density functional theory electronic band structure calculations, we examined why the magnetic ground state of SeCuO3 is ferromagnetic while that of its isostructural analogue TeCuO3 is antiferromagnetic and estimated their spin exchange parameters. The essential difference between the magnetic properties of these oxides arises from their Cu-O(1)-Cu superexchange, but not their Cu-O(2)-Cu superexchange. Spin exchange paths relevant for understanding magnetic properties are those that contain magnetic orbitals. | |
| dc.language.iso | en | |
| dc.publisher | American Chemical Society | |
| dc.subject.en | Density functional theory | |
| dc.subject.en | Exchange interactions | |
| dc.subject.en | Magnetic structures | |
| dc.subject.en | Ferromagnetism | |
| dc.subject.en | Inorganic compounds | |
| dc.subject.en | SeCuO3 | |
| dc.subject.en | TeCuO3 | |
| dc.subject.en | Spin dimers | |
| dc.subject.en | Antiferromagnetism | |
| dc.title.en | Spin dimer and electronic band structure analyses of the ferromagnetism versus antiferromagnetism in SeCuO3 and TeCuO3 | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1021/cm050885j | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Chemistry of Materials | |
| bordeaux.page | p. 4350-4355 | |
| bordeaux.volume | vol. 17, n° 17 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00095457 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Non spécifiée | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00095457v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Chemistry%20of%20Materials&rft.date=2005&rft.volume=vol.%2017,%20n%C2%B0%2017&rft.spage=p.%204350-4355&rft.epage=p.%204350-4355&rft.eissn=0897-4756&rft.issn=0897-4756&rft.au=VILLESUZANNE,%20Antoine&WHANGBO,%20Myung-Hwan&SUBRAMANIAN,%20M.%20A.&MATAR,%20Samir%20F.&rft.genre=article |
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