{ital Ab initio} full charge-density study of the atomic volume of {alpha}-phase Fr, Ra, Ac, Th, Pa, U, Np, and Pu

Journal Article · Sat Feb 01 00:00:00 EST 1997 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.55.4947· OSTI ID:467364

Vitos, L; Kollar, J ^[1]; Skriver, H L ^[2]

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1. Research Institute for Solid State Physics, P. O. Box 49, H-1525 Budapest (Hungary)
2. Center for Atomic-scale Materials Physics and Physics Department, Technical University of Denmark, DK-2800 Lyngby (Denmark)

We have used a full charge-density technique based on the linear muffin-tin orbitals method in first-principles calculations of the atomic volumes of the light actinides including Fr, Ra, and Ac in their low-temperature crystallographic phases. The good agreement between the theoretical and experimental values along the series support the picture of itinerant 5f electronic states in Th to Pu. The increased deviation between theory and experiment found in Np and Pu may be an indication of correlation effects not included in the local density approximation. {copyright} {ital 1997} {ital The American Physical Society}

• OSTI ID: 467364
• Journal Information: Physical Review, B: Condensed Matter, Vol. 55, Issue 8; Other Information: PBD: Feb 1997
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
FRANCIUM
CRYSTAL STRUCTURE
RADIUM
ACTINIDES
VOLUME
ELECTRONIC STRUCTURE
CHARGE DENSITY
BAND THEORY
MUFFIN-TIN POTENTIAL
ELECTRON CORRELATION
ATOMIC RADII