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Relativistic spin-polarized densities in a scattering-theory formulation: Applications to the electronic structure of plutonium

Journal Article · · Phys. Rev. B: Condens. Matter; (United States)
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The fully relativistic Korringa-Kohn-Rostoker Green's function is formulated in terms of a spin-polarized relativistic site-diagonal scattering-path operator for a spin-only-type local-density functional. Explicit expressions for the density of states and the charge and magnetic density as well as for the magnetic moment are derived, so that a self-consistent treatment of the local-density-functional theory can be performed. Very pronounced differences from a nonmagnetic treatment are found for fcc plutonium. The f bands are broadened due to a mixing of all 14 nondegenerate f states, since rotational symmetry is broken by treating spin polarization and spin-orbit coupling on an equal footing. The Fermi energy lies in the apparent middle of the f/sub 5/2/-like bands because of a mixture of f/sub 7/2/-like states into this region below the Fermi energy. The projected spin-up and spin-down density of states (DOS) are not shifted with respect to their peak positions but have a different magnitude at any fixed energy. The energy structure of the spin-up and spin-down projected DOS is otherwise quite similar.
Research Organization:
Los Alamos National Laboratory, Los Alamos, New Mexico 87545
OSTI ID:
6629503
Journal Information:
Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 35:9; ISSN PRBMD
Country of Publication:
United States
Language:
English

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Related Subjects

656002* -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ACTINIDES
CHARGE DENSITY
COUPLING
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
DENSITY
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY RANGE
ENERGY-LEVEL DENSITY
FCC LATTICES
FUNCTIONALS
FUNCTIONS
GREEN FUNCTION
INTERMEDIATE COUPLING
L-S COUPLING
METALS
ORIENTATION
PHYSICAL PROPERTIES
PLUTONIUM
RELATIVISTIC RANGE
SCATTERING
SELF-CONSISTENT FIELD
SPIN ORIENTATION
TRANSURANIUM ELEMENTS