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Unpaired spin populations and spin-pairing tendencies of the nonequivalent vanadium sites of the magnetic metal NaV6O11 investigated by electronic band structure calculations and spin dimer analysis
| 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 | Department of Chemistry and Institute for Basic Science | |
| dc.contributor.author | KOO, H.-J. | |
| dc.date.issued | 2005 | |
| dc.identifier.issn | 0897-4756 | |
| dc.description.abstractEn | The unpaired spin populations and spin-pairing tendencies of the three different vanadium atoms of NaV6O11 above and below its trimerization temperature Tt = 245 K were examined by determining, as a function of the number of unpaired spins per formula unit, N, the total energies of NaV6O11 as well as the 3d orbital populations of the V(1), V(2), and V(3) atoms on the basis of first-principles spin-polarized electronic band structure calculations... | |
| dc.language.iso | en | |
| dc.publisher | American Chemical Society | |
| dc.subject.en | Band structure | |
| dc.subject.en | Electron spin | |
| dc.subject.en | Exchange interaction | |
| dc.subject.en | Magnetism | |
| dc.subject.en | Oxidation | |
| dc.subject.en | Spin polarization | |
| dc.subject.en | Total energy | |
| dc.subject.en | Sodium vanadate | |
| dc.subject.en | NaV6O11 | |
| dc.subject.en | Strontium vanadium oxide | |
| dc.subject.en | SrV6O11 | |
| dc.subject.en | Lead vanadium oxide | |
| dc.subject.en | PbV6O11 | |
| dc.title.en | Unpaired spin populations and spin-pairing tendencies of the nonequivalent vanadium sites of the magnetic metal NaV6O11 investigated by electronic band structure calculations and spin dimer analysis | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1021/cm050666y | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Chemistry of Materials | |
| bordeaux.page | 4344-4349 | |
| bordeaux.volume | 17 (17) | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00015542 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00015542v1 | |
| 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=17%20(17)&rft.spage=4344-4349&rft.epage=4344-4349&rft.eissn=0897-4756&rft.issn=0897-4756&rft.au=VILLESUZANNE,%20Antoine&WHANGBO,%20Myung-Hwan&KOO,%20H.-J.&rft.genre=article |
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