Abstract
Martin Oettel: „Density functional description of crystals in two- and three-dimensional hard sphere systems”
Universität Mainz
We discuss the applicability of geometrically inspired density functional theory (DFT) to the properties of crystals in hard sphere systems. We exploit the framework of the so-called Fundamental Measure Theory to derive a new functional for the hard disk system which exhibits a fluid-solid transition as well as a much improved description of the fluid structure when compared to previous attempts. For hard spheres in three dimensions, we discuss density distributions in the unit cell obtained by a full minimization of DFT. The explicit minimization allows us also to discuss the problem of the equilibrium defect concentration in crystals on a quantitative level.