Ab initio study of electronic structure and magnetic properties of two novel neptunium(V) sulfates:: NaK3(NpO2)4(SO4)4(H2O)2 and NaNpO2SO4H2O

被引：0

作者：

Zhu Lin ^{[1
]}

Yao Kai-Lun

Liu Zu-Li

机构：

[1] Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China

[2] Chinese Acad Sci, Int Ctr Coordinat Chem, Shenyang 110015, Peoples R China

来源：

COMMUNICATIONS IN THEORETICAL PHYSICS | 2007年 / 48卷 / 05期

关键词：

ab initio; electronic structure; ferromagnetic; spin polarization; spin delocalization;

D O I：

暂无

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Ab initio within the full potential linearized augmented plane wave (FP-LAPW) method with the GGA+U approach is applied to study the electronic structures of two compounds NaK3(NPO2)(4)(SO4)(4)(H2O)(2) and NaNpO2SO4H2O The present calculations show that the major part of the spin magnetic moment in these two compounds is from Np(V) ions, and the origin of the cation-cation interactions between Np comes from the spin polarization effect within Np-O-Np-Np bonds.

引用

页码：921 / 924

页数：4

共 12 条

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