First-principles calculations of electronic structure in random hcp alloys: A Ru-Re example

Journal Article · Tue May 15 04:00:00 EDT 1990 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.41.10459· OSTI ID:6901582

Kudrnovsky, J ^[1]; Drchal, V ^[2]; Sob, M ^[3]; Jepsen, O ^[1]

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1. Max-Planck-Institut fuer Festkoerperforschung, Heisenbergstrasse 1, Postfach 800665, D-7000 Stuttgart 80 (Federal Republic of Germany)
2. Institute of Physics, Czechoslovak Academy of Sciences, Na Slovance 2, CS-18040 Prague 8 (Czechoslovakia)
3. Institute of Physical Metallurgy, Czechoslovak Academy of Sciences, Zizkova 22, CS-61662 Brno (Czechoslovakia)

The electronic structure in random hcp transition-metal alloys is determined by means of the first-principles scalar-relativistic tight-binding linear muffin-tin orbitals method combined with the coherent-potential approximation. As an example, we have calculated electronic properties of the Ru{sub 1{minus}{ital x}}Re{sub {ital x}} system which exhibits a non-rigid-band behavior and has the hcp structure in the whole concentration range.

• OSTI ID: 6901582
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 41:15; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ALLOYS
AMORPHOUS STATE
BAND THEORY
CRYSTAL LATTICES
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
HCP LATTICES
HEXAGONAL LATTICES
MUFFIN-TIN POTENTIAL
PLATINUM METAL ALLOYS
POTENTIALS
QUANTITY RATIO
RHENIUM ALLOYS
RUTHENIUM ALLOYS