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Hybridization effect on the X-ray absorption spectra for actinide materials

ORAL

Abstract

Studying the local moment and 5f-electron occupations sheds insight into the electronic behavior of actinide materials. X-ray absorption spectroscopy (XAS) has been a powerful tool to reveal the valence electronic structure when assisted with theoretical calculations. In this work, we employed the DFT+Gutzwiller rotationally-invariant slave boson method to obtain the local Hamiltonian of the single-impurity Anderson model (SIAM), and used exact diagonalization (ED) method to calculate the XAS spectra from the model. An in-house computational code was developed for the ED method. By applying this technique to the recently discovered 5f-electron topological Kondo insulator plutonium tetraboride (PuB4), we were able to determine the signature of 5f-electronic correlation effects in the theoretical X-ray spectra. We found that the Pu 5f-6d hybridization effect provides an extra channel to mix the j=5/2 and 7/2 orbitals in the 5f valence. As a consequence, the resultant electron occupation number and spin-orbit coupling strength deviate from the intermediate coupling regime.

LA-UR-21-30320

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Publication: Wei-ting Chiu, Roxanne M. Tutchton, Giacomo Resta, Tsung-Han Lee, Eric D. Bauer, Filip Ronning, Richard T. Scalettar and Jian-Xin Zhu, "Hybridization effect on the X-ray absorption spectra for actinide materials: Application to PuB4", Phys. Rev. B 102, 085150 (2020). <br><br>Roxanne M. Tutchton, Wei-ting Chiu, R. C. Albers, G. Kotliar, and Jian-Xin Zhu, "Electronic Correlation Induced Expansion of Fermi Pockets in δ-Plutonium", Phys. Rev. B 101, 245156 (2020).

Presenters

  • Roxanne M Tutchton

    Los Alamos National Laboratory

Authors

  • Roxanne M Tutchton

    Los Alamos National Laboratory

  • Wei-ting Chiu

    University of California, Davis

  • Giacomo R Resta

    University of California, Davis

  • Tsung-Han Lee

    Rutgers University, New Brunswick

  • Eric D Bauer

    Los Alamos Natl Lab, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, U.S.A., Los Alamos National Laboratory, Los Alamos, New Mexico, 87545, USA

  • Filip Ronning

    Los Alamos Natl Lab, Los Alamos National Laboratory, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, U.S.A., Los Alamos National Laboratory, Los Alamos, New Mexico, 87545, USA

  • Richard T Scalettar

    University of California, Davis

  • Jianxin Zhu

    Los Alamos Natl Lab, Los Alamos National Laboratory