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Palladium site ordering and the occurrence of superconductivity in Bi<sub>2</sub>Pd<sub>3</sub>Se<sub>2−<i>x</i></sub>S<sub><i>x</i>

hal.structure.identifierInstitut für Anorganische Chemie
dc.contributor.authorWEIHRICH, Richard
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
hal.structure.identifierInstitut für Anorganische Chemie
dc.contributor.authorANUSCA, Irina
hal.structure.identifierInstitut für Anorganische Chemie
dc.contributor.authorPIELNHOFER, F.
hal.structure.identifierInstitut für Anorganische Chemie
dc.contributor.authorPETER, P.
hal.structure.identifierInstitut für Anorganische Chemie
dc.contributor.authorBACHHUBER, F.
hal.structure.identifierInstitut für Anorganische Chemie
dc.contributor.authorEYERT, V.
dc.date.issued2011
dc.identifier.issn0022-4596
dc.description.abstractEnThe crystallographic and electronic structures of compounds related to <i>parkerite</i> (Bi<sub>2</sub>Ni<sub>3</sub>S<sub>2</sub>) are investigated with respect to the recently reported occurrence (Bi<sub>2</sub>Pd<sub>3</sub>Se<sub>2</sub>) and absence (Bi<sub>2</sub>Pd<sub>3</sub>S<sub>2</sub>) of superconductivity. Similarities and differences of the crystal structures are discussed within the series of solid solutions Bi<sub>2</sub>Pd<sub>3</sub>S<sub>2−<i>x</i></sub>Se<sub><i>x</i></sub> from powder and single crystal diffraction data. From crystal structure refinements, the question of different structures and settings of <i>parkerite</i> is discussed. Similar and different 2D and 3D partial Pd-<i>Ch</i> (<i>Ch</i>=S, Se) structures are related to half antiperovskite ordering schemes. To investigate the relation of low dimensional structures and the occurrence of superconductivity, electronic structures are analyzed by scalar-relativistic DFT calculations, including site projected DOS, ECOV and Fermi surfaces.
dc.language.isoen
dc.publisherElsevier
dc.title.enPalladium site ordering and the occurrence of superconductivity in Bi<sub>2</sub>Pd<sub>3</sub>Se<sub>2−<i>x</i></sub>S<sub><i>x</i>
dc.typeArticle de revue
dc.identifier.doi10.1016/j.jssc.2011.01.037
dc.subject.halChimie/Matériaux
bordeaux.journalJournal of Solid State Chemistry
bordeaux.page797-804
bordeaux.volume184
bordeaux.issue4
bordeaux.peerReviewedoui
hal.identifierhal-00586106
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00586106v1
bordeaux.COinSctx_ver=Z39.88-2004&amp;rft_val_fmt=info:ofi/fmt:kev:mtx:journal&amp;rft.jtitle=Journal%20of%20Solid%20State%20Chemistry&amp;rft.date=2011&amp;rft.volume=184&amp;rft.issue=4&amp;rft.spage=797-804&amp;rft.epage=797-804&amp;rft.eissn=0022-4596&amp;rft.issn=0022-4596&amp;rft.au=WEIHRICH,%20Richard&amp;MATAR,%20Samir%20F.&amp;ANUSCA,%20Irina&amp;PIELNHOFER,%20F.&amp;PETER,%20P.&amp;rft.genre=article


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