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

Journal Article · Fri Jun 15 00:00:00 EDT 1990 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.41.11813· OSTI ID:6831204

Fernando, G W; Watson, R E; Weinert, M; Wang, Y J; Davenport, J W ^[1]

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1. Department of Physics, Brookhaven National Laboratory, Upton, New York 11973-5000 (USA)

First-principles linear augmented-Slater-type-orbital (LASTO) calculations have been carried out for the 5{ital d} 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.

• DOE Contract Number: AC02-76CH00016
• OSTI ID: 6831204
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Journal Issue: 17 Vol. 41:17; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360102* -- Metals & Alloys-- Structure & Phase Studies
BAND THEORY
BCC LATTICES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
D STATES
ELEMENTS
ENERGY LEVELS
FCC LATTICES
GOLD
GROUND STATES
HAFNIUM
HCP LATTICES
HEXAGONAL LATTICES
IRIDIUM
METALS
MUFFIN-TIN POTENTIAL
OSMIUM
PHASE STABILITY
PLATINUM
PLATINUM METALS
POTENTIALS
RHENIUM
STABILITY
TANTALUM
TRANSITION ELEMENTS
TUNGSTEN