Three states and three steps simulated within Ising like model solved by local mean field approximation in 3D spin crossover nanoparticles

Abstract

Coordination iron (II) compounds are studied to simulate switching properties between low spin (LS, S = 0) and high-spin (HS, S = 2) states in spin-crossover materials. These two states are diamagnetic (LS) and paramagnetic (HS) in nature, and the switching between these two states is achieved through external excitations which may be of thermal or of pressure origin. In this contribution, a local mean-field approach is proposed to study SCO nano/micro-particles, for which distinctions among the contributions of molecules localized at the edge, corner, surface or the bulk, as well as for the external coupling that concerns only surface particles have been introduced. In this first attempt, the model is solved using a rough approximation which simplifies its treatment, leading to finding out three steps switching and three states, simulated under temperature effect while two steps transitions are obtained under pressure effect.