Abstract
AbstractThe orientation of the high‐spin (HS)–low‐spin (LS) macroscopic interface at the thermal transition of thin [{Fe(NCSe)(py)2}2(m‐bpypz)] crystals is explained by considering the possible vanishing of the structural mismatch between the coexisting phases. The structural property which allows mismatch‐free interfaces is characterized. The observed orientations of the interface and the tilt angle between the HS and LS domains are accurately reproduced by a two‐dimensional continuous medium model, based on the structural data. Simulations using an atomistic electro‐elastic model meet the predictions of the macroscopic analysis and provide information on the distribution of the elastic energy density in the biphasic state. The presence of mismatch‐free domain structures can explain the exceptional resilience of these crystals upon repeated switching.
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