First-principles study of the structural properties and magnetism of NpNiSn

被引：0
|
作者：
Divis, M. [1 ]
机构：
[1] Charles Univ Prague, Fac Math & Phys, Dept Condensed Matter Phys, Prague 12116 2, Czech Republic
来源：
PHYSICA B-CONDENSED MATTER | 2011年 / 406卷 / 14期
关键词：
Neptunium intermetallics; Magnetic properties; Band-structure calculations; GENERALIZED GRADIENT APPROXIMATION; ACCURATE;
D O I：
10.1016/j.physb.2011.04.059
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
First-principles calculations based on density functional theory have been performed on the intermetallic compound NpNiSn. The electronic density of states, bonding properties and equilibrium volume have been studied using relativistic full-potential APW+Io calculations. The magnetocrystalline anisotropy energy has been estimated from total-energy calculations and the a-axis is predicted to be the easy axis of magnetization. The LSDA+U method has been employed to mimic the orbital polarization and to obtain the total magnetic moments. (C) 2011 Elsevier B.V. All rights reserved.
引用
收藏
页码：2898 / 2900
页数：3
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