Crystal structure, site selectivity, and electronic structure of layered chalcogenide LaOBiPbS3

Abstract

We have investigated the crystal structure of LaOBiPbS3 using neutron diffraction and synchrotron X-ray diffraction. From structural refinements, we found that the two metal sites, occupied by Bi and Pb, were differently surrounded by the sulfur atoms. Calculated bond valence sum suggested that one metal site was nearly trivalent and the other was nearly divalent. Neutron diffraction also revealed site selectivity of Bi and Pb in the LaOBiPbS3 structure. These results suggested that the crystal structure of LaOBiPbS3 can be regarded as alternate stacks of the rock-salt-type Pb-rich sulfide layers and the LaOBiS2-type Bi-rich layers. From band calculations for an ideal (LaOBiS2)(PbS) system, we found that the S bands of the PbS layer were hybridized with the Bi bands of the BiS plane at around the Fermi energy, which resulted in the electronic characteristics different from that of LaOBiS2. Stacking the rock-salt type sulfide (chalcogenide) layers and the BiS2-based layered structure could be a new strategy to exploration of new BiS2-based layered compounds, exotic two-dimensional electronic states, or novel functionality.

arXiv comment11 pages, 5 figures

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• Improvement of superconducting properties by chemical pressure effect in Eu-doped La2-xEuxO2Bi3Ag0.6Sn0.4S6
• Superconductivity in Se-doped La2O2Bi2Pb2S6-xSex with a Bi2Pb2Ch4-type thick conducting layer
• Pressure tuning of localization and superconductivity in LaOPbBiS${}_3$ and La${}_2$O${}_2$Bi${}_3$AgS${}_6$
• Effect of Indium doping on the superconductivity of layered oxychalcogenide La2O2Bi3Ag1-xInxS6
• Bulk superconductivity in La2O2M4S6-type layered oxychalcogenide La2O2Bi3Ag0.6Sn0.4S5.7Se0.3
• Evaluation of insulating behavior by Pb Substitution and Pressure-Induced Superconductivity in La2O2Bi3-xPb1+xS6