Spin-polarized relativistic linear-muffin-tin-orbital method: Volume-dependent electronic structure and magnetic moment of plutonium

Journal Article · Sat Jun 15 00:00:00 EDT 1991 · Physical Review, B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.43.14414· OSTI ID:5625682

Solovyev, I V ^[1]; Liechtenstein, A I ^[2]; Gubanov, V A ^[1]; Antropov, V P ^[3]; Andersen, O K ^[2]

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1. Institute of Chemistry, Ural Branch of U.S.S.R. Academy of Science, Sverdlovsk GSP-145, U.S.S.R. (SU)
2. Max-Planck-Institut fuer Festkoerperforschung, Heisenbergstrasse 1, D-7000 Stuttgart 80, Federal Republic of Germany (DE)
3. Institute of Metal Physics, Ural Branch of U.S.S.R. Academy of Science, Sverdlosk GSP-145, U.S.S.R. (SU)

The linear-muffin-tin-orbital method is generalized to the case of relativistic and spin-polarized self-consistent band calculations. Our formalism is analogous to the standard orthogonal--linear-muffin-tin-orbital formalism, except that the potential functions and the potential parameters are now matrices. The method is used to perform density-functional calculations for fcc plutonium with different atomic volumes. The formation of spin and orbital magnetic moments, as well as the changes in the energy bands for volume changes corresponding to the {alpha}-{delta} transition, are investigated. The calculated magnetic moments agree quite well with the experimental ones.

• OSTI ID: 5625682
• Journal Information: Physical Review, B: Condensed Matter; (USA), Journal Name: Physical Review, B: Condensed Matter; (USA) Vol. 43:18; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ACTINIDES
BAND THEORY
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELECTRONIC STRUCTURE
ELEMENTS
FCC LATTICES
MAGNETIC MOMENTS
METALS
MUFFIN-TIN POTENTIAL
PLUTONIUM
POTENTIALS
TRANSURANIUM ELEMENTS