The electronic structure and magnetic properties of Na[NpO2(OH)2] by first-principles calculations

被引：0

作者：

Zhu, Sicong ^{[1
,2
]}

Yao, Kailun ^{[1
,2
,3
]}

Gao, Guoying ^{[1
,2
]}

Ni, Yun ^{[1
,2
]}

机构：

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

[2] Huazhong Univ Sci & Technol, Wuhan Natl High Magnet Field Ctr, Wuhan 430074, Peoples R China

[3] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2013年 / 343卷

基金：

中国国家自然科学基金;

关键词：

FP-LAPW; DFT; GGA; Magnetic properties; Electronic structure; CRYSTAL-STRUCTURE; NEPTUNIUM;

D O I：

10.1016/j.jmmm.2013.05.013

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic structure and the magnetic properties of Na[NpO2(OH)(2)] have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method based on density-functional theory (DFT). The spin magnetic moments, the total and partial density of states (DOS) and the electronic band structure of the FM and AFM states are calculated. From the calculated results, we can see that Na[NpO2(OH)(2)] has a stable ferromagnetic ground state and an antiferromagnetic metastable state. In the FM states, the calculated magnetic moments reveal that the spin magnetic moments per molecule are 2.000 mu(B) which mainly come from the NpO2+. The electronic structure shows that both the FM ground state and the AFM metastable state of the compound have semiconducting characteristics. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：208 / 213

页数：6

共 21 条

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