Fermi surface of technetium from a constant-energy-search Korringa-Kohn-Rostoker band-theory calculation

Journal Article · Fri Jul 15 04:00:00 EDT 1977 · Phys. Rev., B; (United States)

DOI:https://doi.org/10.1103/PhysRevB.16.736· OSTI ID:7309065

Faulkner, J S

We generate two muffin-tin potentials for technetium using Slater exchange and calculate the Fermi energies and Fermi surfaces very accurately using the constant-energy-search Korringa-Kohn-Rostoker method. An explanation for experimental de Haas--van Alphen frequencies that were not previously understood is proposed. The bare-band theory contribution to the low-temperature specific heat is ..gamma../sub 0/ = 2.12 mJ/mol K/sup 2/ for the better potential. We demonstrate the feasibility of using the methods outlined in this paper for carrying out highly detailed calculations on hcp metals.

• Research Organization: Oak Ridge National Laboratory, Metals and Ceramics Division, Box X, Oak Ridge, Tennessee 37830
• OSTI ID: 7309065
• Journal Information: Phys. Rev., B; (United States), Journal Name: Phys. Rev., B; (United States) Vol. 16:2; ISSN PLRBA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
BAND THEORY
CRYSTAL LATTICES
CRYSTAL STRUCTURE
DE HAAS-VAN ALPHEN EFFECT
ELEMENTS
ENERGY LEVELS
FERMI LEVEL
HCP LATTICES
HEXAGONAL LATTICES
METALS
MUFFIN-TIN POTENTIAL
PHYSICAL PROPERTIES
REFRACTORY METALS
SPECIFIC HEAT
SUPERCONDUCTORS
TECHNETIUM
THERMODYNAMIC PROPERTIES
TRANSITION ELEMENTS