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
First-Principles Study of Electronic Structure of the Laves Phase ZrFe2
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
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.
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.
ZHANG Chang-Wen;ZHANG Zhong;WANG Shao-Qing;LI Hua;DONG Jian-Min;XING Nai-Sheng;GUO Yong-Quan;LI Wei. First-Principles Study of Electronic Structure of the Laves Phase ZrFe2[J]. 中国物理快报, 2007, 24(2): 524-526.
ZHANG Chang-Wen, ZHANG Zhong, WANG Shao-Qing, LI Hua, DONG Jian-Min, XING Nai-Sheng, GUO Yong-Quan, LI Wei. First-Principles Study of Electronic Structure of the Laves Phase ZrFe2. Chin. Phys. Lett., 2007, 24(2): 524-526.
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