Abstract
Computer Monte Carlo simulations have been carried out to study the ferroelectric phase transition in nanocrystals. The microscopic description of the system includes up to four pseudospins interactions describing first order phase transitions in bulk systems. Of main importance is the analysis of the critical temperature (Tc) shifts due to size effects in the nanostructure. The average polarization for temperatures ranging from below to above Tc have been obtained for particles of different sizes. The results show that Tc shifts down as the size of the particle is reduced. This shift is followed by the modification of the transition from first order to second order type. However, the simulations show that surface effects can drive up Tc, and if the magnitude of the interaction parameters at the surface differ significantly from those at the inside, the particle can spontaneously polarize its surface and its interior at different temperatures.
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