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Materials with spin-crossover (SCO) properties hold great potentials ininformation storage and therefore have received a lot of concerns in the recentdecades. The hysteresis phenomena accompanying SCO is attributed to theintermolecular cooperativity whose underlying mechanism may have a vibronicorigin. In this work, a new vibronic Ising-like model in which the elasticcoupling between SCO centers is included by considering harmonic stretching andbending (SAB) interactions is proposed and solved by Monte Carlo simulations.The key parameters in the new model, $k_1$ and $k_2$, corresponding to theelastic constant of the stretching and bending mode, respectively, can bedirectly related to the macroscopic bulk and shear modulus of the material instudy, which can be readily estimated either based on experimental measurementsor first-principles calculations. The convergence issue in the MC simulationsof the thermal hysteresis has been carefully checked, and it was found that thestable hysteresis loop can be more readily obtained when using the SAB modelcompared to that using the Wajnflasz-Pick model. Using realistic parametersestimated based on first-principles calculations of a specific polymericcoordination SCO compound, [Fe(pz)Pt(CN)$_4$]$\cdot$2H$_2$O,temperature-induced hysteresis and pressure effects on SCO phenomena aresimulated successfully.

Monte-Carlo Simulations of Spin-Crossover Phenomena Based on a Vibronic Ising-like Model with Realistic Parameters