Cohesion and lattice stabilities in the 5d transition metals: Full versus muffin-tin potentials

G. W. Fernando, R. E. Watson, M. Weinert, Y. J. Wang, and J. W. Davenport
Phys. Rev. B 41, 11813 – Published 15 June 1990
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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.

  • Received 13 October 1989

DOI:https://doi.org/10.1103/PhysRevB.41.11813

©1990 American Physical Society

Authors & Affiliations

G. W. Fernando, R. E. Watson, M. Weinert, Y. J. Wang, and J. W. Davenport

  • Department of Physics, Brookhaven National Laboratory, Upton, New York 11973-5000

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Vol. 41, Iss. 17 — 15 June 1990

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