Article ID Journal Published Year Pages File Type
1593835 Solid State Communications 2011 4 Pages PDF
Abstract
► 3D periodic DFT calculations of Cu(pyridine-2- carboxylate)2 polymorphs are made. ► Exchange coupling parameters J are evaluated by a broken-symmetry treatment. ►J values are rationalized using the Ising model for polymeric chains.
Related Topics
Physical Sciences and Engineering Materials Science Materials Science (General)
Preview
DFT study of magnetic coupling in bis(pyridine-2-carboxylate)-copper(II) polymorphs
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