Theoretical studies of the crystal structure of rare earths and actinides at zero temperature
- Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
- Department of Physics, Uppsala University, Box 530, Uppsala (Sweden)
Accurate total energy electronic structure calculations have recently been carried out over a range of volumes for selected rare-earth and actinide elements in crystal structures experimentally observed in these elements. Correct zero temperature crystal structures are obtained, and calculated equilibrium properties are in reasonable agreement with experiment. The results of these calculations suggest a similarity in the interactions underlying crystal structural stability in itinerant [ital f]-electron metals and transition metals; a balance between one-electron bandwidths and band fillings and the electrostatic energy of the crystal lattice produces a tendency toward high-symmetry structures at broad bandwidths and low-symmetry structures at narrow bandwidths. Allowing for expansion as well as contraction, both transition and actinide elements can be stabilized'' in low- and high-symmetry crystal structures. [copyright] 1994 American Institute of Physics
- OSTI ID:
- 7019889
- Report Number(s):
- CONF-921145--
- Journal Information:
- AIP Conference Proceedings (American Institute of Physics); (United States), Journal Name: AIP Conference Proceedings (American Institute of Physics); (United States) Vol. 309:1; ISSN 0094-243X; ISSN APCPCS
- Country of Publication:
- United States
- Language:
- English
Similar Records
Theoretical studies of the crystal structure of rare earths and actinides at zero temperature
Theoretical studies of structural phase transitions in actinide metals