Correlation strength and orbital differentiation across the phase diagram of plutonium metal

Article

关键词: ELECTRONIC-STRUCTURE;    DELTA-PLUTONIUM;    MAGNETIC-STRUCTURE;    VALENCE;    PHONON;    APPROXIMATION;    TRANSITION;    SPECTRA;    STATES;    BONDS;   

DOI  :  10.1103/PhysRevB.102.245111

来源: SCIE

【 摘 要 】

We compare the trends on the strength of electronic correlations across the different phases of elemental Pu focusing on its site and orbital dependence, using a combination of density functional theory (DFT) and dynamical mean-field theory (DMFT) calculations within the vertex corrected one crossing approximation. We find that Pu-5f states are more correlated in S-Pu, followed by some crystallographic sites in alpha and beta phases. In addition, we observe that Pu-5f(5/2) and Pu-5f(7/2) orbital differentiation is a general feature of this material, as is site differentiation in the low-symmetry phases. The Pu-5f(5/2) states show Fermi liquid like behavior, whereas the Pu-5f(7/)(2) states remaining incoherent down to very low temperatures. We correlate the correlation strength in the different phases to their structure and the Pu-5f occupancy of their crystallographic sites.

【 授权许可】

Free