A microscopic theory of a single hydrogen centre embedded in a Niobium crystal lattice is given. The electronic structure is investigated on the basis of a special energy difference procedure developed by Wahl et al. This procedure, here applied in its lowest approximation, yields the change in the electronic energy and electronic density distribution due to the embedded hydrogen atom. From these quantities, the dipole force tensor, the displacement of the ions close to the interstitial (nearest and next nearest neighbours) and the heat of solution are calculated. The computed results show good agreement with experimental data.
Based on a suitable density functional theory for inhomogeneous fluids we investigate both the bulk phase diagram and interfacial structures of polar fluids in general and of Stockmayer fluids in particular. We derive a scheme which allows us to analyze one‐component fluids composed of molecules with strong permanent dipole moments which are shown to affect significantly the bulk phase diagram. The results for the bulk phase diagram are in good agreement with published Monte Carlo data. Furthermore we investigate the profiles of the number density and of the orientational order at the liquid‐vapor interface as well as the corresponding surface tension. We systematically analyze the dependences of these quantities on the temperature and on the strength of the dipole moment of the molecules. This reveals power laws and, close to criticality, scaling behavior. Our approach, which is reliable even for large dipole moments, allows us to determine separately those contributions to the surface tension which are due to the orientational degrees of freedom.
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