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Stability and charge transfer in the misfit compound (LaS)(SrS)0.2CrS2: Ab initio band-structure calculations

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Cario, L., Johrendt, D., Lafond, A., Felser, C., Meerschaut, A., & Rouxel, J. (1997). Stability and charge transfer in the misfit compound (LaS)(SrS)0.2CrS2: Ab initio band-structure calculations. Physical Review B, 55(15), 9409-9414. doi:10.1103/PhysRevB.55.9409.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0018-52C5-0
Abstract
Local-density approximation ab initio band-structure calculations have been carried out on the misfit compound (LaS)(SrS)(0.2)CrS2. It appears that this phase can be regarded as an infinite two-dimensional intercalation compound. One electron is transferred from the LaS slab to the CrS2 slab. For the (LaS) (La2/3(1-y)SryS)(0.2)CrS2 derivatives Sr atoms can substitute La atoms up to y=1. This study confirms the existence of La vacancies in the nondoped compound and is consistent with the observed nonmetallic character of this phase.