Application of density functional theory to the modeling of the mixed ionic and electronic conductor La2NiO4+d: lattice relaxation, oxygen mobility, and energetics of Frenkel defects
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | FRAYRET, Christine | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | VILLESUZANNE, Antoine | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | POUCHARD, Michel | |
| dc.date.issued | 2005 | |
| dc.identifier.issn | 0897-4756 | |
| dc.description.abstractEn | The uptake of oxygen ions into the La2NiO4 host matrix was investigated by electronic structure calcns. within d. functional theory (DFT)... | |
| dc.language.iso | en | |
| dc.publisher | American Chemical Society | |
| dc.subject.en | Total-energy calculations | |
| dc.subject.en | Augmented wave method | |
| dc.subject.en | Neutron diffraction | |
| dc.subject.en | LA2NIO4.25 | |
| dc.subject.en | LA8NI4O17 | |
| dc.subject.en | Transport properties | |
| dc.subject.en | Single crystals | |
| dc.subject.en | Intercalation | |
| dc.subject.en | DFT | |
| dc.subject.en | Diffusion | |
| dc.subject.en | Microscopy | |
| dc.title.en | Application of density functional theory to the modeling of the mixed ionic and electronic conductor La2NiO4+d: lattice relaxation, oxygen mobility, and energetics of Frenkel defects | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1021/cm050195f | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Chemistry of Materials | |
| bordeaux.page | 6538-6544 | |
| bordeaux.volume | 17 (26) | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00018809 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00018809v1 | |
| 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(26)&rft.spage=6538-6544&rft.epage=6538-6544&rft.eissn=0897-4756&rft.issn=0897-4756&rft.au=FRAYRET,%20Christine&VILLESUZANNE,%20Antoine&POUCHARD,%20Michel&rft.genre=article |
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