Abstract
A framework for discussion of stoichiometry at the surfaces of ternary materials is presented and applied to the semi-Heusler alloy NiMnSb. On the basis of density functional theory calculations, it is evident that Sb is preferentially found in the outermost layer, while Mn avoids the surface layer. Thermodynamic considerations for the growth of an Sb overlayer are also discussed, leading to the conclusion that epitaxy is only possible for a cubic overlayer structure. The stoichiometry of the surface is shown to have a marked effect on the spin-polarised surface states of NiMnSb, with major implications for its half-metallic properties.
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Jenkins, S. Theoretical Stoichiometry and Surface States of a Semi-Heusler Alloy. In: Donath, M., Nolting, W. (eds) Local-Moment Ferromagnets. Lecture Notes in Physics, vol 678. Springer, Berlin, Heidelberg. https://doi.org/10.1007/11417255_15
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DOI: https://doi.org/10.1007/11417255_15
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