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arXiv · 0705.1354

Spectral Properties of delta-Plutonium: Sensitivity to 5f Occupancy

Jian-Xin Zhu·A. K. McMahan·M. D. Jones·T. Durakiewicz·J. J. Joyce·J. M. Wills·R. C. Albers
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Abstract

By combining the local density approximation (LDA) with dynamical mean field theory (DMFT), we report a systematic analysis of the spectral properties of $δ$-plutonium with varying $5f$ occupancy. The LDA Hamiltonian is extracted from a tight-binding (TB) fit to full-potential linearized augmented plane-wave (FP-LAPW) calculations. The DMFT equations are solved by the exact quantum Monte Carlo (QMC) method and the Hubbard-I approximation. We have shown for the first time the strong sensitivity of the spectral properties to the $5f$ occupancy, which suggests using this occupancy as a fitting parameter in addition to the Hubbard $U$. By comparing with PES data, we conclude that the ``open shell'' $5f^{5}$ configuration gives the best agreement, resolving the controversy over $5f$ ``open shell'' versus ``close shell'' atomic configurations in $δ$-Pu.

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Jian-Xin Zhu, A. K. McMahan, M. D. Jones, T. Durakiewicz, J. J. Joyce, J. M. Wills, R. C. Albers. 2007-10-26. Spectral Properties of delta-Plutonium: Sensitivity to 5f Occupancy. https://doi.org/10.1103/physrevb.76.245118

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