x-[Pd(dmit)2]2 as a quasi-1D, scalene Heisenberg model
Abstract
From first principles, we calculate the Heisenberg interactions between neighboring dimers in several compounds within the EtnMe4-nX[Pd(dmit)2]2 (Et = ethyl, Me = methyl, dmit = 2-thioxo-1,3-dithiole-4,5-dithiolate) family using an atomistic approach; with broken-symmetry density functional theory. In all materials, we find a scalene triangular model where the strongest exchange coupling along one crystallographic axis is up to three times larger than the others and that frustration further enhances this quasi-one-dimensionality. We calculate the N\'eel ordering temperature via the chain random phase approximation (CRPA). We show that the difference in the frustrated interchain couplings is equivalent to a single bipartite interchain coupling, favoring long-range magnetic order. We find that the N\'eel ordering temperatures are in good agreement with the experimentally measured values for most compounds.
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