Palladium site ordering and the occurrence of superconductivity in Bi 2Pd 3Se 2− x S x

• Published in: Journal of solid state chemistry Vol. 184; no. 4; pp. 797 - 804
• Main Authors: Weihrich, R., Matar, S.F., Anusca, I., Pielnhofer, F., Peter, P., Bachhuber, F., Eyert, V.
• Format: Journal Article
• Language: English
• Published: Elsevier Inc 2011
• Subjects: Band structure; Chemical bonding; DFT; Parkerite; Superconductivity; Band structure; DFT; Parkerite; Superconductivity; Chemical bonding
• ISSN: 0022-4596; 1095-726X
• DOI: 10.1016/j.jssc.2011.01.037

The crystallographic and electronic structures of compounds related to parkerite (Bi 2Ni 3S 2) are investigated with respect to the recently reported occurrence (Bi 2Pd 3Se 2) and absence (Bi 2Pd 3S 2) of superconductivity. Similarities and differences of the crystal structures are discussed within the series of solid solutions Bi 2Pd 3S 2− x Se x from powder and single crystal diffraction data. From crystal structure refinements, the question of different structures and settings of parkerite is discussed. Similar and different 2D and 3D partial Pd– Ch ( Ch=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. Structure relations for perovskite type BiPd 3C, BiPd 3/2Se and BiPd 3/2S. [Display omitted] ► Merging crystallographic and electronic structures studies to understand chalcogenides related to parkerite (Bi 2Ni 3S 2). ► Investigation in view of recently reported occurrence (Bi 2Pd 3Se 2) and absence (Bi 2Pd 3S 2) of superconductivity. ► Relationship of half perovskites with perovskites.