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Origin of the colossal positive and negative thermal expansion in Ag<sub>3</sub>[Co(CN)<sub>6</sub>]: an<i>ab initio</i>density functional theory study
DFT calculations have been used to provide insights into the origin of the colossal positive and negative thermal expansion in Ag3[Co(CN)6]. The results confirm that the positive expansion within the trigonal basal plane and the negative expansion in the orthogonal direction are coupled due to the existence of a network …