@inproceedings{1c725ad1f43a42c2a583a3bb0a4720a3,
title = "Theoretical studies of spectral properties of plutonium",
abstract = "By combining the local density approximation (LDA) with dynamical mean field theory (DMFT), we report a systematic analysis of the spectral properties of δ-plutonium with varying 5f occupancy. The LDA Hamiltonian is extracted from a tight-binding (TB) fit to full-potential linearized augmented plane-wave (FP-LAPW) calculations. The DMFT equations are solved by the exact quantum Monte Carlo (QMC) method and the Hubbard-I approximation. We show the strong sensitivity of the spectral properties to the 5f occupancy, which suggests using this occupancy as a fitting parameter in addition to the Hubbard U. By comparing with PES data, we conclude that the {"}open shell{"} 5f 5 configuration gives the best agreement, resolving the controversy over 5f {"}open shell{"} versus {"}close shell{"} atomic configurations in δ-Pu.",
author = "Jianxin Zhu and McMahan, \{A. K.\} and Jones, \{M. D.\} and T. Durakiewicz and Joyce, \{John J.\} and Wills, \{John Michael\} and Albers, \{R. C.\}",
year = "2008",
month = dec,
day = "1",
doi = "10.1557/PROC-1104-NN02-07",
language = "English",
isbn = "9781605110745",
volume = "1104",
series = "Materials Research Society Symposium Proceedings",
pages = "227--232",
booktitle = "Materials Research Society Symposium Proceedings - Actinides 2008 - Basic Science, Applications and Technology",
note = "2008 MRS Spring Meeting ; Conference date: 01-12-2008",
}