Cohesion and lattice stabilities in the 5dtransition metals: Full versus muffin-tin potentials
- 15 June 1990
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 41 (17), 11813-11821
- https://doi.org/10.1103/physrevb.41.11813
Abstract
First-principles linear augmented-Slater-type-orbital (LASTO) calculations have been carried out for the 5d transition metals Hf through Au. Among the various topics discussed are the stability of the hcp, fcc, and bcc phases, lattice volumes, and cohesion. Effects of the full versus the muffin-tin potential are also examined; in particular the ground state of Au is now correctly predicted to be fcc with use of the full potential. The hcp-fcc energy differences are a factor of 5 smaller than the corresponding fcc-bcc energy differences along the row.Keywords
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