Chin. Phys. Lett.  2007, Vol. 24 Issue (2): 524-526    DOI:
Original Articles |
First-Principles Study of Electronic Structure of the Laves Phase ZrFe2
ZHANG Chang-Wen1;ZHANG Zhong1;WANG Shao-Qing1;LI Hua2;DONG Jian-Min2;XING Nai-Sheng2;GUO Yong-Quan3;LI Wei3
1School of Science, Jinan University, Jinan 250022 2School of Physics and Microelectronics, Shandong University, Jinan 250100 3Institute of Functional Materials, Central Iron and Steel ResearchInstitute, Beijing 100081
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ZHANG Chang-Wen, ZHANG Zhong, WANG Shao-Qing et al  2007 Chin. Phys. Lett. 24 524-526
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Abstract

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 -0.44μB. Moreover, the resulting magnetic moments with the generalized gradient approximation are more consistent with experimental values than that of the local-spin density approximation.

Keywords: 71.20.Eh      75.10.Lp      71.70.Gm     
Received: 27 October 2006      Published: 24 February 2007
PACS:  71.20.Eh (Rare earth metals and alloys)  
  75.10.Lp (Band and itinerant models)  
  71.70.Gm (Exchange interactions)  
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ZHANG Chang-Wen
ZHANG Zhong
WANG Shao-Qing
LI Hua
DONG Jian-Min
XING Nai-Sheng
GUO Yong-Quan
LI Wei
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