物理化学学报 >> 2007, Vol. 23 >> Issue (06): 846-850.doi: 10.1016/S1872-1508(07)60048-5

研究论文 上一篇    下一篇

Fe/Cr超晶格的电子结构和磁性质

胡海泉; 李恒帅; 崔守鑫; 王文军   

  1. 聊城大学物理科学与信息工程学院, 山东 聊城 252059
  • 收稿日期:2006-11-29 修回日期:2007-01-27 发布日期:2007-06-04
  • 通讯作者: 胡海泉 E-mail:huhq@lcu.edu.cn

Electronic Structure and Magnetic Properties of Fe/Cr Superlattices

HU Hai-Quan; LI Heng-Shuai; CUI Shou-Xin; WANG Wen-Jun   

  1. School of Physics Science &Information Engineering, Liaocheng University, Liaocheng 252059, Shandong Province, P. R. China
  • Received:2006-11-29 Revised:2007-01-27 Published:2007-06-04
  • Contact: HU Hai-Quan E-mail:huhq@lcu.edu.cn

摘要: 应用密度泛函全势线性缀加平面波(FLAPW)方法研究了Fem/Crn (m=3, 4; n=1, 3, 4)超晶格的电子结构和磁性质. 结果表明, Fe3/Cr1和Fe3/Cr3体系的基态中, Fe层间存在铁磁耦合; 而Fe4/Cr4体系基态中, 存在反铁磁耦合; Cr层的磁矩方向交替变化, 交界面上的Fe和Cr间存在反铁磁耦合.

关键词: 电子结构, 磁性质, 密度泛函理论

Abstract: The electronic structure and magnetic properties of Fem/Crn(m=3, 4; n=1, 3, 4) superlattice were studied using the density functional full-potential linearized augmented plane-wave (FLAPW) method. The results showed that the ferromagnetic coupling existed for the adjacent Fe layers in the Fe3/Cr1 and Fe3/Cr3 superlattices and the antiferromagnetic coupling existed for Fe4/Cr4 superlattice in the ground state. The magnetic moments of Cr atoms changed direction from layer to layer, and an antiferromagnetic coupling between Fe and Cr at the interfacial layer could be observed.

Key words: Electronic structure, Magnetic properties, Density functional theory

MSC2000: 

  • O641