Krasovskii, E. E., Tiedje, O., Schattke, W., Brandt, J., Kanzow, J., Rossnagel, K., Kipp, L., Skibowski, M., Hytha, M. and Winkler, B. (2001) Electronic structure and UPS of the misfit chalcogenide (SnS)NbS2 and related compounds. Journal of Electron Spectroscopy and Related Phenomena, 114 . pp. 1133-1138. DOI 10.1016/s0368-2048(00)00336-4.

Abstract

Based on the self-consistent band structure we present density-of-states (DOS) functions for a supercell structure (SnS)(1.2)NbS2 and discuss the intercalation effects. An ab initio UPS spectrum of (SnS)NbS2 is compared to the experiment. The prototypes of the layer constituents of the misfit, PbS (NaCl) and 2H-NbS2 and NbSe2, are studied; theoretical results are compared with available XPS and optical measurements. For PbS both relativistic effects and local field effects are found important. Experimental angle resolved UPS for NbSe2 are compared to k(parallel to)-projected DOS functions. (C) 2001 Elsevier Science B.V. All rights reserved.

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