Origin of the magnetic couplings for the weak ferromagnet Li+[TCNE]•- (TCNE = Tetracyanoethylene)

Polyhedron(2022)

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摘要
Increasing the temperature sufficiently changes the Li[TCNE] structure such that antiferromagnetic couplings are enhanced vs. ferromagnetic couplings and after initially increasing the canting angle decreases.
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关键词
Tetracyanoethylene,extended 3D structures,Weak ferromagnet,Interpenetration structure,DFT Spin coupling
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