Spectral properties of δ-plutonium: Sensitivity to 5f occupancy (original) (raw)
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 by the Hubbard-I approximation. We demonstrate 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 photoemission 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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