Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

First-principles calculations of electronic structure and magnetism of Ni4NdB

Li Kai Tang Yong-Jian Luo Jiang-Shan Yi Yong Ding Zhi-Jie

First-principles calculations of electronic structure and magnetism of Ni4NdB

Li Kai, Tang Yong-Jian, Luo Jiang-Shan, Yi Yong, Ding Zhi-Jie
PDF
Get Citation
Metrics
  • Abstract views:  3382
  • PDF Downloads:  708
  • Cited By: 0
Publishing process
  • Received Date:  02 August 2010
  • Accepted Date:  29 September 2010
  • Published Online:  15 September 2011

First-principles calculations of electronic structure and magnetism of Ni4NdB

  • 1. (1)Research Center of Laser Fusion of CAEP, Sichuan Mianyang 621900, China; (2)State Key Laboratory Cultivation Base for Nonmetal Composite and Functional Materials, Mianyang 621010, China;Research Center of Laser Fusion of CAEP, Sichuan Mianyang 621900, China

Abstract: The geometry optimization, the electronic and magnetic properties of the compound Ni4NdB are studied by using first-principles within the local spin-density approximation (LSDA) and the LSDA+U approximation. The results indicate that the system is a metallic conductor with very small band gap, and that the total magnetic moment is provided by the local Nd magnetic moment. The system has very complex bonding, where Nd atoms and the neighboring Ni atoms form metal bonding, also Nd atoms and the neighboring B atoms form the strong ionic banding, besides Ni atoms and the neighboring Ni atoms forming an indirect exchange interaction. Under coulomb interaction, the system magnetic moment is consistent with that of the local Nd atom, and the collapse of magnetic ordering in 2.75 eV happens to the local Ni magnetic moment.

Reference (14)

Catalog

    /

    返回文章
    返回