Electronic properties of [ital f]-electron metals using the generalized gradient approximation

Journal Article · Thu Sep 15 04:00:00 EDT 1994 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.50.7291· OSTI ID:7052125

Soederlind, P; Eriksson, O; Johansson, B ^[1]; Wills, J M ^[2]

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1. Condensed Matter Theory Group, Department of Physics, University of Uppsala, P.O. Box 530, Uppsala (Sweden)
2. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

We present a comparison between calculations based upon the local-density approximation (LDA) and the generalized- gradient approximation (GGA) of the ground-state properties of the [ital f]-electron metals Ce, Th, Pa, U, Np, and Pu in their [alpha] phase. For [alpha]-Ce, Th, Pa, U, and Np the calculations have been performed for the observed crystal structures. Studies for the hypothetical fcc crystal structure have also been done for Pa, U, Np, and Pu. Equilibrium volumes and bulk moduli for these [ital f]-electron metals have been calculated for both the LDA and GGA formulation of the exchange-correlation energy functional in the full-potential implementation of the linear-muffin-tin-orbital method. The equilibrium volumes, which generally are too low in LDA calculations, are improved considerably by the gradient correction for these elements. Similarly the bulk moduli are decreased substantially when LDA is replaced by GGA and thereby they come closer to the experimentally observed values.

• OSTI ID: 7052125
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 50:11; ISSN 0163-1829; ISSN PRBMDO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
ACTINIDES
CERIUM
COLOR CENTERS
CORRELATION FUNCTIONS
CRYSTAL DEFECTS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
EXCHANGE INTERACTIONS
F CENTERS
FCC LATTICES
FUNCTIONS
GROUND STATES
INTERACTIONS
METALS
NEPTUNIUM
PLUTONIUM
POINT DEFECTS
PROTACTINIUM
RARE EARTHS
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TRANSURANIUM ELEMENTS
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VACANCIES