Publication Type
Journal
Journal Name
Physica B: Condensed Matter
Publication Date
Page Number
415689
Volume
677
Abstract
This article describes a mean-field theoretical model for Spin-Crossover (SCO) materials and explores its implications. It is based on a simple Hamiltonian that yields the high spin molar fraction as a function of temperature and pressure, as well as a temperature–pressure phase diagram for the SCO transition. In order to test the model, it was compared with the giant Barocaloric Effect (BCE) of the SCO material [FeL][B]. We found that optical phonons are responsible for 92% of the total barocaloric entropy change. DFT calculations successively indicates that, as expected, the majority of this effect can be traced to low frequencies modes of vibration (400 cm−1), associated to the Fe coordination.
