A first principle calculation on electronic properties of plutonium mononitride: Insights from dynamical mean field theory
| Autor: | Ru-song Li, Ning-Hua Tong, Jin-tao Wang, Du-qiang Xin, Shi-qi Huang |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Physics
Nuclear and High Energy Physics Fermi level Angle-resolved photoemission spectroscopy 02 engineering and technology Spin–orbit interaction 021001 nanoscience & nanotechnology 01 natural sciences symbols.namesake Nuclear Energy and Engineering Self-energy 0103 physical sciences Quasiparticle symbols Density of states Condensed Matter::Strongly Correlated Electrons General Materials Science Local-density approximation Atomic physics 010306 general physics 0210 nano-technology Multiplet |
| Zdroj: | Journal of Nuclear Materials. 511:277-283 |
| ISSN: | 0022-3115 |
| DOI: | 10.1016/j.jnucmat.2018.09.023 |
| Popis: | 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 mixed-valentnf = 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. |
| Databáze: | OpenAIRE |
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