Abstract
The family of tin monochalcogenides S, Se, or Te) is calculated in order to point out trends in properties. Electronic structures are calculated from density functional theory pseudopotential and tight-binding theories. Resulting densities of states present similar features. Calculated populations and charge-density contours are shown to be consistent with the presence of a lone pair. The lone pair is also studied from Mössbauer spectroscopy, which points out the particular case of SnO.
- Received 12 January 1998
DOI:https://doi.org/10.1103/PhysRevB.58.1896
©1998 American Physical Society