Linear augmented-Slater-type-orbital method for electronic-structure calculations. V. Spin-orbit splitting in Cu/sub 3/Au

Journal Article · Wed Jun 15 00:00:00 EDT 1988 · Phys. Rev. B: Condens. Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.37.9985· OSTI ID:5222349

Davenport, J W; Watson, R E; Weinert, M

We have used local-density-functional theory to calculate the energy bands, heat of formation, and core-level shift in the classic ordering alloy Cu/sub 3/Au. Contrary to expectations we find that the d bands are largely nonoverlapping with the gold region extending from -4 to -7 eV relative to the Fermi level. The copper d levels are concentrated in the range -1 to -4 eV. Addition of spin-orbit splitting strongly mixes the gold states, producing features which are predominantly j = (5/2 and j = (3/2 with the (5/2 level split weakly by the residual crystal-field effects. This agrees with the interpretation of photoemission data by Eberhardt et al. The total energy yields a heat of formation of -0.048 eV/atom compared with the experimental value of -0.07 eV/atom. The Au 4f core-level position was calculated using a total-energy approach. The fully relaxed shift was found to be 0.3 eV (to larger binding energy) compared with the experimental value of 0.48 eV. The absolute value of the core-level binding energy was calculated to be 84.1 eV, compared to 84.40 eV experimentally.

• Research Organization: Department of Physics, Brookhaven National Laboratory, Upton, New York 11973-5000
• OSTI ID: 5222349
• Journal Information: Phys. Rev. B: Condens. Matter; (United States), Vol. 37:17
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
COPPER ALLOYS
ELECTRONIC STRUCTURE
FORMATION HEAT
GOLD ALLOYS
BAND THEORY
BINARY ALLOY SYSTEMS
ENERGY-LEVEL DENSITY
FCC LATTICES
ORDER-DISORDER MODEL
ORDER-DISORDER TRANSFORMATIONS
ALLOY SYSTEMS
ALLOYS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ENTHALPY
MATHEMATICAL MODELS
NUCLEAR MODELS
PHASE TRANSFORMATIONS
PHYSICAL PROPERTIES
REACTION HEAT
THERMODYNAMIC PROPERTIES
360104* - Metals & Alloys- Physical Properties