S. Klapp et F. Forstmann, CRYSTALLIZATION OF DIPOLAR HARD-SPHERES - DENSITY-FUNCTIONAL RESULTS, The Journal of chemical physics, 109(3), 1998, pp. 1062-1069
We investigate the thermodynamic conditions under which an isotropic d
ipolar hard sphere fluid freezes into an unpolarized or ferroelectric
crystalline state by minimizing a free-energy functional. This functio
nal is based on the direct correlation function of the isotropic fluid
, calculated by reference hypernetted chain integral equations. In the
framework of our approach, the ferroelectric fluid phase, found in si
mulations, is surpassed by a ferroelectric body-centered tetragonal cr
ystal. (C) 1998 American Institute of Physics.