Local-spin-density calculations for iron: Effect of spin interpolation on ground-state properties

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

DOI:https://doi.org/10.1103/PhysRevB.42.3205· OSTI ID:6521605

MacLaren, J M ^[1]; Clougherty, D P ^[2]; Albers, R C ^[3]

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1. Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM (USA)
2. Materials Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM (USA) Department of Physics, University of California, Santa Barbara, CA (USA)
3. Theoretical Divsion, Los Alamos National Laboratory, Los Alamos, NM (USA)

Scalar-relativistic self-consistent linear muffin-tin orbital (LMTO) calculations for bcc and fcc Fe have been performed with several different local approximations to the exchange and correlation energy density and potential. Overall, in contrast to the conclusions of previous studies, we find that the local-spin-density approximation to exchange and correlation can provide an adequate description of bulk Fe {ital provided} that a proper parametrization of the correlation energy density and potential of the homogeneous electron gas over both spin and density is used. Lattice constants, found from the position of the minimum of the total energy as a function of Wigner-Seitz radius, agree to within 1% (for {ital s},{ital p},{ital d} LMTO's only) and within 1--2% (for {ital s},{ital p},{ital d},{ital f} LMTO's) of the experimental lattice constants for all forms used for the local correlation. The best agreement, however, was obtained using a local correlation potential derived from the Vosko-Wilk-Nusair form for the spin dependence of the correlation energy density. The calculation performed with this correlation potential was also the only calculation to correctly predict a bcc ferromagnetic ground state.

• OSTI ID: 6521605
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 42:5; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
BCC LATTICES
CORRELATIONS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELECTRON CORRELATION
ELEMENTS
ENERGY LEVELS
FCC LATTICES
GROUND STATES
IRON
LATTICE PARAMETERS
METALS
TRANSITION ELEMENTS