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Polarization behavior in systems with competing ferroelectric and antiferroelec...
Milhazes, J.; Lanceros-Méndez, S.; Cadilhe, A. M.The dielectric hysteresis loop constitutes the main feature indicative of the properties of a ferroelectric material, but in complex systems with ferro- and antiferroelectric interactions, the hysteresis loops are often multiple. In the present work, we introduce a model based on the coexistence of ferro- and antiferroelectric regions, which can describe the aforementioned multiple loops. Based on our model, si...
Finite-size scaling study of the ballistic deposition model in (1+1)-dimensions
Miranda, R. P.; Ramos, Marta M. D.; Cadilhe, A. M.We performed extensive Monte Carlo simulations of the ballistic deposition model in (1 + 1)-dimensions for several system sizes up to 1280 lattice constants, on the square lattice. Though the ballistic deposition model is generally accepted to belong to the Kardar Parisi-Zhang (KPZ) universality class, strong corrections to scaling prevent numerical estimates of the exponents close to the asymptotic values. We ...
Quantum molecular dynamics simulations of conjugated polymers
Almeida, A. M.; Ramos, Marta M. D.; Cadilhe, A. M.The softness of conjugated polymers leads to strong coupling between polymer's electrons and lattice vibrations. Therefore, it is necessary to perform quantum molecular dynamics computer simulations in order to study their electronic and optical properties at molecular level. We have used self-consistent molecular dynamics calculations with interatomic forces evaluated from quantum mechanical calculations at th...
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