Theoretical atomic volumes of the light actinides

Journal Article · Tue Feb 15 04:00:00 EST 2000 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.61.4644· OSTI ID:20215503

Jones, M D ^[1]; Boettger, J C ^[1]; Albers, R C ^[1]; Singh, D J ^[2]

---

1. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)
2. Code 6691, Naval Research Laboratory, Washington, DC 20375 (United States)

The zero-pressure zero-temperature equilibrium volumes and bulk moduli are calculated for the light actinides Th through Pu using two independent all-electron, full-potential, electronic-structure methods: the full-potential linear augmented-plane-wave method and the linear combinations of Gaussian-type orbitals-fitting function method. The results produced by these two distinctly different electronic-structure techniques are in good agreement with each other, but differ significantly from previously published calculations using the full-potential linear muffin-tin-orbital (FP-LMTO) method. The theoretically calculated equilibrium volumes are in some cases nearly 10% larger than the previous FP-LMTO calculations, bringing them much closer to the experimentally observed volumes. We also discuss the anomalous upturn in equilibrium volume seen experimentally for {alpha}-Pu. (c) 2000 The American Physical Society.

• OSTI ID: 20215503
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 7 Vol. 61; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ACTINIDES
BULK DENSITY
ELECTRONIC STRUCTURE
MOLECULAR ORBITAL METHOD
NEPTUNIUM
PLUTONIUM
PROTACTINIUM
THEORETICAL DATA
THORIUM
URANIUM
VOLUME