Phys. Rev. B 61, 12562–12565 (2000)Theoretical study of relativistic effects in the electronic structure of PuReceived 30 August 1999; revised 26 January 2000; published in the issue dated 15 May 2000 We present a theoretical study of atomic and fcc Pu related to the treatment of relativistic effects and equilibrium fcc volume. The unusually large error in the theoretical fcc volume has been recognized as a fundamental problem of metal physics. The commonly employed second variational treatment of the spin-orbit splitting in Pu is found to have a large (≃25%) error in dealing with the 6p semicore states but not the 5f states of the Pu atom. In fcc Pu, this error implies a corresponding nontrivial effect on various calculated equilibrium properties including the lattice volume. This points to the importance of correctly treating the localization of the 6p as well as the 5f electronic states in fcc Pu and thereby recognizing the importance of specific relativistic effects for the 6p electrons that appear to have been ignored up to now. © 2000 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.61.12562
DOI:
10.1103/PhysRevB.61.12562
PACS:
71.15.-m, 71.20.-b
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