Ground-state electronic structure of actinide monocarbides and mononitrides

被引：57

作者：

Petit, L. ^{[1
]}

Svane, A. ^{[1
]}

Szotek, Z. ^{[2
]}

Temmerman, W. M. ^{[2
]}

Stocks, G. M. ^{[3
]}

机构：

[1] Aarhus Univ, Dept Phys & Astron, DK-8000 Aarhus C, Denmark

[2] SERC, Daresbury Lab, Warrington WA4 4AD, Cheshire, England

[3] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA

来源：

PHYSICAL REVIEW B | 2009年 / 80卷 / 04期

关键词：

SPIN-DENSITY APPROXIMATION; NACL-TYPE COMPOUNDS; MEAN-FIELD THEORY; URANIUM NITRIDE; CORRELATED ELECTRONS; LIGHT ACTINIDES; FERMI-SURFACE; 5F ELECTRONS; UN; UC;

D O I：

10.1103/PhysRevB.80.045124

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The self-interaction corrected local spin-density approximation is used to investigate the ground-state valency configuration of the actinide ions in the actinide monocarbides, AC (A=U, Np, Pu, Am, Cm), and the actinide mononitrides, AN. The electronic structure is characterized by a gradually increasing degree of f electron localization from U to Cm, with the tendency toward localization being slightly stronger in the (more ionic) nitrides compared to the (more covalent) carbides. The itinerant band picture is found to be adequate for UC and acceptable for UN, while a more complex manifold of competing localized and delocalized f-electron configurations underlies the ground states of NpC, PuC, AmC, NpN, and PuN. The fully localized 5f-electron configuration is realized in CmC (f(7)), CmN (f(7)), and AmN (f(6)). The observed sudden increase in lattice parameter from PuN to AmN is found to be related to the localization transition. The calculated valence electron densities of states are in good agreement with photoemission data.

引用

页数：8

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