Vacancy formation in δ-plutonium:: A density-functional study in the generalized gradient approximation

被引：21

作者：

Robert, G

Pasturel, A

Siberchicot, B

机构：

[1] CEA DIF Dept Phys Theor & Appl, F-91680 Bruyeres Le Chatel, France

[2] CNRS, Lab Phys & Modelisat Milieux Condenses, F-39042 Grenoble, France

来源：

EUROPHYSICS LETTERS | 2005年 / 71卷 / 03期

关键词：

D O I：

10.1209/epl/i2005-10094-2

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The defect population is important for understanding the microstructure of delta-plutonium. Using spin-polarized density-functional theory, we calculate the formation energies of monovacancies as well as divacancies. We show that the unrelaxed values are quite independent of the magnetic configuration while atomic relaxations lead to smaller values, relaxation effects being larger for the disordered magnetic structure.

引用

页码：412 / 417

页数：6

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