Volume 55, Number 4, August 2001
|Page(s)||525 - 531|
|Section||Condensed matter: electronic structure, electrical, magnetic, and optical properties|
|Published online||01 December 2003|
Ambient pressure phase diagram of plutonium: A unified theory for α-Pu and δ-Pu
Lawrence Livermore National Laboratory -
Livermore, CA 94550, USA
Accepted: 30 June 2001
We present a general theoretical approach that successfully describes the anomalous δ phase of plutonium, while at the same time being generally applicable for any metal, including α-Pu. For this purpose, we have used density-functional theory expanded to include additional electron correlation effects by means of gradient density corrections and spin/orbital polarization. Within this scheme, equilibrium volume, bulk modulus, and total energy of α-Pu and δ-Pu are calculated accurately without invoking ad hoc treatments or semi-empirical models for either phase. These anomalous properties of the δ phase are shown to be a consequence of magnetism. However, spin and orbital moment are close in magnitude and antiparallel, so that the total moment nearly vanishes. Calculated elastic constants and electronic structure of the δ phase are consistent with experiments.
PACS: 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 71.23.An – Theories and models; localized states
© EDP Sciences, 2001
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