An dynamical-mean-field-theory investigation of specific heat and electronic structure of $α$ and $δ$-plutonium

Details An dynamical-mean-field-theory investigation of specific heat and electronic structure of $α$ and $δ$-plutonium An dynamical-mean-field-theory investigation of specific heat and electronic structure of $α$ and $δ$-plutonium

2007-02-14

arxiv.org/abs/cond-mat/0702342v2

Phys. Rev. B 75, 235107 (2007)

Physics

Condensed Matter

Strongly Correlated Electrons

6 pages, 3 figures

Scientific paper

10.1103/PhysRevB.75.235107

We have carried out a comparative study of the electronic specific heat and electronic structure of $\alpha$ and $\delta$-plutonium using dynmical mean field theory (DMFT). We use the perturbative T-matrix and fluctuating exchange (T-matrix FLEX) as a quantum impurity solver. We considered two different physical pictures of plutonoium. In the first, $5{f^5}+$, the perturbative treatment of electronic correlations has been carried out around the non-magnetic (LDA) Hamiltonian, which results in an f occupation around a bit above $n_f = 5 $. In the second, $5{f^6}-$, plutonium is viewed as being close to an $5{f^6}$ configuration, and perturbation theory is carried out around the (LDA+U) starting point bit below $n_f = 6 $. In the latter case the electronic specific heat coefficient $\gamma$ attains a smaller value in $\gamma$-Pu than in $\alpha$-Pu, in contradiction to experiment, while in the former case our calculations reproduce the experimentally observed large increase of $\gamma$ in $\delta$-Pu as compared to the $\alpha$ phase. This enhancement of the electronic specific heat coefficient in $\delta$-Pu is due to strong electronic correlations present in this phase, which cause a substantial increase of the electronic effective mass, and high density of states at $E_F$. The densities of states of $\alpha$ and $\delta$-plutonium obtained starting from the open-shell configuration are also in good agreement with the experimental photoemission spectra.

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