Orbital-dependent correlations in PuCoGa$_5$
| Autor: | G. Kotliar, W. H. Brito, Sangkook Choi, Yongxin Yao |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
Superconductivity
Physics Condensed matter physics Spectral weight Strongly Correlated Electrons (cond-mat.str-el) Fermi level Monte Carlo method FOS: Physical sciences 02 engineering and technology Electron 021001 nanoscience & nanotechnology 01 natural sciences symbols.namesake Condensed Matter - Strongly Correlated Electrons Atomic orbital Impurity 0103 physical sciences symbols Density functional theory Condensed Matter::Strongly Correlated Electrons 010306 general physics 0210 nano-technology |
| Popis: | We investigate the normal state of the superconducting compound ${\mathrm{PuCoGa}}_{5}$ using the combination of density functional theory (DFT) and dynamical mean-field theory (DMFT), with the continuous time quantum Monte Carlo (CTQMC) and the vertex-corrected one-crossing approximation (OCA) as the impurity solvers. Our DFT+DMFT (CTQMC) calculations suggest a strong tendency of Pu-$5f$ orbitals to differentiate at low temperatures. The renormalized $5{f}_{5/2}$ states exhibit a Fermi-liquid behavior whereas one electron in the $5{f}_{7/2}$ states is at the edge of a Mott localization. We find that the orbital differentiation is manifested as the removing of $5{f}_{7/2}$ spectral weight from the Fermi level relative to DFT. We corroborate these conclusions with DFT+DMFT (OCA) calculations which demonstrate that $5{f}_{5/2}$ electrons have a much larger Kondo scale than the $5{f}_{7/2}$. |
| Databáze: | OpenAIRE |
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