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Phonon dispersion and Gruneisen parameters of zinc dicyanide and cadmium dicyanide from first principles: Origin of negative thermal expansion.
(2007)
Zinc dicyanide, Zn(CN)2, and the isostructural cadmium dicyanide show neg. thermal expansion
over a broad range of temps. By the use of d. functional theory calcns., we det. the phonon
dispersion curves of these materials ...