Electronic structure of Pu and Am metals by self-consistent relativistic GW method

Andrey Kutepov, Kristjan Haule, Sergey Y. Savrasov, and Gabriel Kotliar
Phys. Rev. B 85, 155129 – Published 17 April 2012

Abstract

We present the results of calculations for Pu and Am performed using an implementation of a self-consistent fully relativistic GW method. The key feature of our scheme is to evaluate polarizability and self-energy in real space and Matsubara's time. We compare our GW results with the calculations using local density and quasiparticle approximations and also with scalar-relativistic calculations. We highlight the importance of both relativistic effects and effects of self-consistency in GW calculation for Am and Pu. We also have found that GW enhances the hybridization between 5f and 6d states in Pu, suggesting that the physics of Pu should not be understood based only on 5f electrons.

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  • Received 1 December 2011

DOI:https://doi.org/10.1103/PhysRevB.85.155129

©2012 American Physical Society

Authors & Affiliations

Andrey Kutepov1, Kristjan Haule1, Sergey Y. Savrasov2, and Gabriel Kotliar1

  • 1Department of Physics, Rutgers University, Piscataway, New Jersey 08856, USA
  • 2Department of Physics, University of California, Davis, California 95616, USA

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Issue

Vol. 85, Iss. 15 — 15 April 2012

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