Spectral properties of δ-plutonium:: Sensitivity to 5f occupancy

被引：61

作者：

Zhu, Jian-Xin ^{[1
]}

McMahan, A. K. ^{[2
]}

Jones, M. D. ^{[3
]}

Durakiewicz, T. ^{[1
]}

Joyce, J. J. ^{[1
]}

Wills, J. M. ^{[1
]}

Albers, R. C. ^{[1
]}

机构：

[1] Los Alamos Natl Lab, Los Alamos, NM 87545 USA

[2] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA

[3] SUNY Buffalo, Buffalo, NY 14260 USA

来源：

PHYSICAL REVIEW B | 2007年 / 76卷 / 24期

关键词：

D O I：

10.1103/PhysRevB.76.245118

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

By combining the local density approximation (LDA) with dynamical mean field theory (DMFT), we report a systematic analysis of the spectral properties of delta-plutonium with varying 5f occupancy. The LDA Hamiltonian is extracted from a tight-binding fit to full-potential linearized augmented plane-wave calculations. The DMFT equations are solved by the exact quantum Monte Carlo (QMC) method and by the Hubbard-I approximation. We demonstrate 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 photoemission 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 delta-Pu.

引用

页数：6

共 58 条

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