Dynamical mean-field theory of photoemission spectra of actinide compounds

Abstract

A model of photoemission spectra of actinide compounds is presented. The complete multiplet spectrum of a single ion is calculated by exact diagonalization of the two-body Hamiltonian of the f^n shell. A coupling to auxiliary fermion states models the interaction with a conduction sea. The ensuing self-energy function is combined with a band Hamiltonian of the compound, calculated in the local-density approximation, to produce a solid state Green's function. The theory is applied to PuSe and elemental Am. For PuSe a sharp resonance at the Fermi level arises from mixed valent behavior, while several features at larger binding energies can be identified with quantum numbers of the atomic system. For Am the ground state is dominated by the |f^6;J=0> singlet but the strong coupling to the conduction electrons mixes in a significant amount of f^7 character.

Solid State Communications, in press; 4 pages 4 figures

References in corpus (4)

• Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
• First principles approach to the electronic structure of strongly correlated systems: combining GW and DMFT
• Many-Body Electronic Structure of Americium metal
• Photoemission and the Electronic Structure of PuCoGa5

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• Multiplet effects in the electronic structure of $\delta$-Pu, Am and their compounds
• Valence Fluctuations and Quasiparticle Multiplets in Pu Chalcogenides and Pnictides
• Self-interaction Corrected Local Spin Density Theory of 5f Electron Localization in Actindes
• Electronic structure and spectral properties of Am, Cm and Bk: Charge density self-consistent LDA+HIA calculations in FP-LAPW basis
• Treatment of 4f states of the rare-earths: the case study of TbN
• Correlated electronic structure and chemical bonding of Ce pnictides and gamma-Ce
• Dynamical mean field theory of correlated gap formation in Pu monochalcogenides