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.
Rapid Communications are intended for the accelerated publication of important new results and are therefore given priority treatment both in the editorial office and in production AR. apid Communication in Physical Review B should be no longer than four printed pages and must be accompanied by an abstract Pag. e proofs are sent to authorsWe report the observation of strong amplitude variations with k in the 4f photoelectron spectra of a nearly trivalent heavy-fermion compound (CePt2+"). The amplitude of the 4f feature, previously identified as the Kondo resonance, displays the full symmetry of the lattice, suggesting some band character already at T= 10' . Kondo lattice-derived bands are expected to exist only at T(& Tz, so that this would seem to favor conventional bands at high T. The single-impurity model by contrast demands purely localized behavior at these temperatures.
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