The Journal of Physical Chemistry C · 2010 · 18 citations · 28 references
Natural SciencesChemistryMaterials ScienceInorganic ChemistryMagnetic MaterialsPhysical ChemistryCrystal ChemistryExchange InteractionsMagnetic Properties Of SolidsMagnetism In SolidsMagnetism Of Inorganic CompoundsMetalsChainsSilicon
Alkaline earth monosilicides (ÆSi, Æ = Ca, Sr, Ba) are poor metals, and their transport properties are not solely determined by the Zintl anion, in contrast to their Zintl-type composition. Their conducting network is formed by the depopulated ∞ 1 [Si 2− ] π system and Æ-d states. This justifies the special local coordination of the metal atoms and the planarity of the silicon chains. The low density of carriers seems to be a playground for magnetic instabilities and the triangular prismatic arrangement of Æ atoms responsible for the observed weak glassy behavior.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
First-principles simulation: ideas, illustrations and the CASTEP code
Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text
OK Andersen · Physical review. B, Solid state · 1975 · 6.5K citations · Full text