Electronic structure of the layered compounds K[SnSb], K[SnAs] and Sr[Sn2As2]

Schmidt, P. C.; Stahl, D.; Eisenmann, B.; Kniep, R.; Eyert, V.; Kübler, J.

doi:10.1016/0022-4596(92)90013-L

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Electronic structure of the layered compounds K[SnSb], K[SnAs] and Sr[Sn₂As₂]

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Schmidt, P. C., Stahl, D., Eisenmann, B., Kniep, R., Eyert, V., & Kübler, J. (1992). Electronic structure of the layered compounds K[SnSb], K[SnAs] and Sr[Sn₂As₂]. Journal of Solid State Chemistry, 97(1), 93-104. doi:10.1016/0022-4596(92)90013-L.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0019-B86F-2

Abstract

The electronic band structure, the density of states, and the electronic charge density distribution of K[SnAs], K[SnSb], and Sr[Sn2As2] are studied by means of self-consistent density-functional calculations in the local approximation. The valence bands and the conduction bands are separated by a band gap which in one case (Sr[Sn2As2]) is nearly zero. The fully occupied valence bands can be identified as s- and p-like bands of Sn, As, and Sb. These results indicate that the alkali and alkaline earth atoms form a cationic substructure. The Sn and As/Sb atoms form covalent and negatively charged layer structures. The correlations between the Zintl concept and the calculated band structures are discussed.