Shape, size, pressure and matrix effects on 2D spin crossover nanomaterials studied using density of states obtained by dynamic programming

Jorge Linares, Catherine Cazelles, Pierre Richard Dahoo, D. Sohier, T. Dufaud, Kamel Boukheddaden

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

5 Citas (Scopus)


In the present work, numerical simulations based on a new algorithm specific for 2D configurational topology of spin crossover nanoparticles embedded in a matrix are presented and discussed in the framework of the Ising-like model taking into account for short- (J) and long-range (G) interactions as for surface effects (L). The new algorithm is applied to calculate the density of states for each macro-state, which is then used to calculate exactly the thermal behavior of spin-crossover nanoparticles under an applied pressure. We find that the pressure plays the role of a conjugate parameter of the temperature. Thus, increasing pressure is somehow equivalent to reducing the temperature.
Idioma originalEspañol
PublicaciónComputational Materials Science
EstadoPublicada - 1 feb. 2021
Publicado de forma externa

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