THE STRUCTURE OF MERCURY,
Abstract
A previous suggestion that the pseudopotential method should explain the occurrence of unusual structures for Hg is examined quantitatively by study of the variation of energy with tetragonal and rhombohedral distortion of the fcc structure. Pseudopotentials calculated from fundamentals and fitted to the Fermi surface are used. In both cases the magnitude of the tetragonal distortion which minimizes the energy agrees fairly well with that of the low temperature beta-Hg form. The fcc structure is found to be unstable with respect to rhombohedral distortions as expected, but the simple cubic structure is found to have lower energy than the alpha-Hg structure. This discrepancy can be attributed to inadequacies in the pseudopotentials, and can be rectified by a small adjustment of the potential. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 01, 1966
- Accession Number
- AD0642267
Entities
People
- D. Weaire
Organizations
- University of Chicago