Orientationally ordered phase produced by fully antinematic interactions: a simulation study.

We consider here a classical model, consisting of D(2h) symmetric particles, whose centers of mass are associated with a three-dimensional simple-cubic lattice; the pair potential is isotropic in orientation space, and restricted to nearest neighbors. Two orthonormal triads define orientations of a pair of interacting particles; the simplest potential models proposed in the literature can be written as a linear combination involving the squares of the scalar products between corresponding unit vectors only, thus depending on three parameters, and making the interaction model rather versatile. A coupling constant with negative sign tends to keep the two interacting unit vectors parallel to each other, whereas a positive sign tends to keep them mutually orthogonal (antinematic coupling). We address here a special, extreme case of the above family, involving only antinematic couplings: more precisely, three antinematic terms whose coefficients are set to a common positive value (hence the name PPP model). The model under investigation produces a doubly degenerate pair ground state; the nearest-neighbor range of the interaction and the bipartite character of the lattice can propagate the pair ground state and increase the overall degeneracy, but without producing frustration. The model was investigated by a simplified molecular field treatment as well as by Monte Carlo simulation, whose results suggested a second-order transition to a low-temperature biaxially ordered phase; ground-state configurations producing orientational order have been selected by thermal fluctuations. The molecular field treatment also predicted a continuous transition, and was found to overestimate the transition temperature by a factor 2.