4.6 Article

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

期刊

PHYSICAL REVIEW B
卷 85, 期 15, 页码 -

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AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.85.155129

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资金

  1. United States Department of Energy Nuclear Energy University [00088708]
  2. DOE-BES [DE-FG02-99ER45761]
  3. U.S. Department of Energy (DOE) [DE-FG02-99ER45761] Funding Source: U.S. Department of Energy (DOE)
  4. Division Of Materials Research
  5. Direct For Mathematical & Physical Scien [0746395] Funding Source: National Science Foundation

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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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