Orbital-dependent correlations in PuCoGa5

被引：9

作者：

Brito, W. H. ^{[1
]}

Choi, S. ^{[1
]}

Yao, Y. X. ^{[2
,3
]}

Kotliar, G. ^{[1
,4
]}

机构：

[1] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA

[2] US DOE, Ames Lab, Ames, IA 50011 USA

[3] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA

[4] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA

来源：

PHYSICAL REVIEW B | 2018年 / 98卷 / 03期

关键词：

ELECTRONIC-STRUCTURE; TRANSITION; PLUTONIUM; SUPERCONDUCTIVITY; TEMPERATURE; SYSTEMS;

D O I：

10.1103/PhysRevB.98.035143

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We investigate the normal state of the superconducting compound PuCoGa5 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).

引用

页数：5