@inproceedings{a06c2bf4167e4b6b995bdc3d41c316bf,
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 5-plutonium with varying 5/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 5/ 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 configuration gives the best agreement, resolving the controversy over 5/ {"}open shell{"} versus {"}close shell{"} atomic configurations in 5-Pu.",
author = "Zhu, \{Jian Xin\} and McMahan, \{A. K.\} and Jones, \{M. D.\} and T. Durakiewicz and Joyce, \{J. J.\} and Wills, \{J. M.\} and Albers, \{R. C.\}",
year = "2008",
doi = "10.1557/proc-1104-nn02-07",
language = "English",
isbn = "9781605608655",
series = "Materials Research Society Symposium Proceedings",
publisher = "Materials Research Society",
pages = "227--232",
booktitle = "Materials Research Society Symposium Proceedings - Actinides 2008- Basic Science, Applications and Technology",
note = "Actinides 2008- Basic Science, Applications and Technology ; Conference date: 24-03-2008 Through 28-03-2008",
}