HR: 1340h
AN: MR23C-1516    [Abstracts]
TI: Electronic properties in the bismuthinite-aikinite series
AU: * Banigan, E
EM: ebanigan@gmail.com
AF: University of Pennsylvania, 3451 Walnut Street, Philadelphia, PA 19104, United States
AU: Caracas, R
EM: razvan.caracas@ens-lyon.fr
AF: Ecole Normale Superieure de Lyon, Laboratory of Earth Sciences UMR 5570 46, allee d'Italie, Lyon, 69364, France
AB: We perform first-principles calculations using the density-functional theory to investigate the electronic properties of several phases along the bismuthinite (Bi₂S₃)-aikinite (PbCuBiS₃) join. The structures of these compounds can be described in terms of stacking of parallel [Bi₄S₆]_n ribbons. The PbCu <e;> Bi substitution preserves the one-dimensional character of the structure. The electronic band structure exhibits a pronounced quasi-one-dimensional character with the electron localized along the ribbons. The different bands are well separated into several groups corresponding to s, p and s-p hybridized orbitals present in the system. The pressure narrows the electronic gap and slightly increases the connectivity of the structure.
DE: 3620 Mineral and crystal chemistry (1042)
DE: 3665 Mineral occurrences and deposits
DE: 3914 Electrical properties
DE: 5109 Magnetic and electrical properties (0925)
DE: 5460 Physical properties of materials
SC: Mineral and Rock Physics [MR]
MN: 2007 Fall Meeting