Importance of full Coulomb interactions for understanding the electronic structure of δ-Pu

E. Gorelov, J. Kolorenč, T. Wehling, H. Hafermann, A. B. Shick, A. N. Rubtsov, A. Landa, A. K. McMahan, V. I. Anisimov, M. I. Katsnelson, and A. I. Lichtenstein
Phys. Rev. B 82, 085117 – Published 20 August 2010

Abstract

Understanding the electronic structure of materials containing elements from the end of the periodic table represents a challenge due to a complex interplay of a number of physical phenomena occurring in these systems. In the plutonium metal, a fraction of the valence electrons is at the turning point between joining the conduction cloud, which occupies the whole crystal, and staying bound to a particular atom. This delicate boundary can be probed by photoemission experiments. Here we employ a very accurate computational method—the quantum Monte Carlo simulations—to describe the electronic states in the material achieving previously inaccessible resolution. We show that in order to successfully analyze the experimental photoemission spectra, it is essential to include the complete form of the electron-electron interaction into the Schrödinger equation, otherwise the spectral features near the Fermi level are not correctly reproduced.

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  • Received 16 July 2010

DOI:https://doi.org/10.1103/PhysRevB.82.085117

©2010 American Physical Society

Authors & Affiliations

E. Gorelov1, J. Kolorenč1,2, T. Wehling1, H. Hafermann1, A. B. Shick2, A. N. Rubtsov3, A. Landa4, A. K. McMahan4, V. I. Anisimov5, M. I. Katsnelson6, and A. I. Lichtenstein1,*

  • 1Institute of Theoretical Physics, University of Hamburg, 20355 Hamburg, Germany
  • 2Institute of Physics, Academy of Sciences of the Czech Republic, Na Slovance 2, 18221 Praha 8, Czech Republic
  • 3Department of Physics, Moscow State University, 119992 Moscow, Russia
  • 4Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94551, USA
  • 5Institute of Metal Physics, Ekaterinburg GSP-170, Russia
  • 6Institute for Molecules and Materials, Radboud University of Nijmegen, NL-6525 ED Nijmegen, The Netherlands

  • *alichten@physnet.uni-hamburg.de

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Issue

Vol. 82, Iss. 8 — 15 August 2010

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