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Vibrational Origin of the Barocaloric Effect in the Spin-Crossover Complex Fe(pap-5NO2)2: A Combined DFT and Mean-Field Study
Despite the barocaloric performance recently reported for the spin-crossover complex Fe(pap-5NO2)2, the microscopic origin of its pressure-induced entropy change remains poorly understood. In particular, the relative contributions of vibrational, configurational, and spin degrees of freedom to the b
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