First-Principles Study of Electronic Structure of the Laves Phase ZrFe2  

作　　者：张昌文 张仲 王少清 李华 董建敏 邢耐生 郭永权 李卫 

机构地区：[1]School of Science, Jinan University, Jinan 250022 [2]School of Physics and Microelectronics, Shandong University, Jinan 250100 [3]Instltute of Functional Materlals, Central Iron and Steel Research Institute, Beijing 100081

出　　处：《Chinese Physics Letters》2007年第2期524-526,共3页中国物理快报（英文版）

基　　金：Supported by the Natural Science Foundation of Shandong Province under Grant Nos Y2002D9 and Y2004A10, and the Doctoral Foundation of Jinan University under Grant No B0632.

摘　　要：We perform the ab initio calculation for obtaining the density of states and magnetic properties of ZrFe2 Laves phase compound based on the method of augmented plane waves plus local orbital The results indicate that the ferromagnetic state is more stable than the paramagnetic one, but with a slightly larger volume. The 3d - 4d exchange interactions between Fe and Zr electrons lead to the antiparallel coupling for Fe 3d and Zr 4d states, which is responsible for the ferrimagnetic ordering of the compound. The resulting magnetic moment of about 1.98μB for Fe is spatially localized near the Fe site, while around Zr a small but extended negative spin states causes a moment of about -0.44 μB. Moreover, the resulting magnetic moments with the generalized gradient approximation are more consistent with experimental values than that of the local-spin density approximation.We perform the ab initio calculation for obtaining the density of states and magnetic properties of ZrFe2 Laves phase compound based on the method of augmented plane waves plus local orbital The results indicate that the ferromagnetic state is more stable than the paramagnetic one, but with a slightly larger volume. The 3d - 4d exchange interactions between Fe and Zr electrons lead to the antiparallel coupling for Fe 3d and Zr 4d states, which is responsible for the ferrimagnetic ordering of the compound. The resulting magnetic moment of about 1.98μB for Fe is spatially localized near the Fe site, while around Zr a small but extended negative spin states causes a moment of about -0.44 μB. Moreover, the resulting magnetic moments with the generalized gradient approximation are more consistent with experimental values than that of the local-spin density approximation.

关 键 词：MAGNETIC-PROPERTIES HYPERFINE FIELDS FE2ZR ZR 

分 类 号：O44[理学—电磁学]