期刊
JOURNAL OF NUCLEAR MATERIALS
卷 511, 期 -, 页码 277-283出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jnucmat.2018.09.023
关键词
Correlation effect; Spin-orbit coupling; Dynamical mean-field theory; Self-energy; Electronic spectrum function
资金
- National Science Foundation of China [51401237, 11474358, 51271198]
- Scientific Research Program - Shaanxi Provincial Education Department [352056281]
- Defence Technology Foundation of China [2301003, [2014]689, 2015ZZDJJ02, 2014QNJJ018, YX2012cxpy06]
We perform a first principles calculation on electronic properties of plutonium mononitride (PuN) using a many-body method merging local density approximation (LDA) with dynamical mean field theory (the so called LDA + DMFT scheme), taking into account the on-site Coulomb interaction between Pu 5f states and spin-orbit coupling due to high atomic number of plutonium element. We find that PuN is a mixedvalentn(f) = 4.823 moderately correlated system and a triplet of quasiparticle peaks below the Fermi level corresponding to multiplet of many-body quasiparticle peaks are due to valence fluctuations and the Pu atomic multiplet structure, which is agreement with the photo-electron spectroscopy observation. The calculation result reveals that the low energy scattering rate from the imaginary part of the self energy is very large, indicating that PuN is a bad metal, which is also in agreement with the density of states (DOS) analysis and other theoretical calculation. In order to compare with experimental angle-resolved photoemission spectrum (ARPES), we also calculate momentum-resolved electronic spectrum function, and analyze electronic excitation across the Fermi level. (C) 2018 Elsevier B.V. All rights reserved.
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