Ab-initio studies of the electronic structures of the hexavalent uranium compounds K2UO4 and Na4UO5
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| dc.date.issued | 2014 | |
| dc.identifier.issn | 0932-0776 | |
| dc.description.abstractEn | Band theoretical results within the density functional theory are reported for the uranates K2UO4 and Na4UO5. The two structures are differentiated respectively by uranyl and reverse uranyl-type short U-O distances characterizing the UO6 octahedra, as also reflected by larger compressibility and stability of the potassium-based uranate derived from energy-volume equations of states and the cohesive energy. A larger ionic character of Na4UO5 is inferred from comparative Bader charge analyses. The two uranates are insulators with a larger band gap and less extended valence and conduction bands for Na4UO5. Chemical bonding shows major interactions for U-O versus Na,K-O and is further differentiated as a function of the distances. The band structure results confirm the hexavalent character of the uranium atoms. | |
| dc.language.iso | en | |
| dc.publisher | Verlag der Zeitschrift Fuer Naturforschung | |
| dc.subject.en | Alkali Uranates | |
| dc.subject.en | Hexavalent Uranium | |
| dc.subject.en | Equation of State | |
| dc.subject.en | DFT | |
| dc.subject.en | VASP | |
| dc.subject.en | ASW | |
| dc.subject.en | Bader | |
| dc.subject.en | COOP | |
| dc.title.en | Ab-initio studies of the electronic structures of the hexavalent uranium compounds K2UO4 and Na4UO5 | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.5560/ZNB.2014-3280 | |
| dc.subject.hal | Chimie/Matériaux | |
| dc.subject.hal | Chimie/Chimie inorganique | |
| bordeaux.journal | Zeitschrift fur Naturforschung B | |
| bordeaux.page | 109-115 | |
| bordeaux.volume | 69 | |
| bordeaux.issue | 1 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00949296 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00949296v1 | |
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