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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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| Cite this article: |
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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.
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| Keywords:
71.20.Eh
75.10.Lp
71.70.Gm
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Received: 27 October 2006
Published: 24 February 2007
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[1] Wallace W E and Epstein L M 1961 J. Chem. Phys. 35 2238
[2] Kocher C W and Brown P J 1962 J. Appl. Phys. 33 1091
[3] Kai K, Nakamichi T and Yamamoto M 1968 J. Phys. Soc. Jpn. 25 1192
[4] Muraock Y, Shiga M and Nakamura Y 1979 J. Phys. F: Met. Phys. 9 1889
[5] Schwarz K, Blaha P and Madsen G K H 2002 Comput. Phys.Commun. 147 71
[6] Blochl P E, Jepsen O and Andersen O K 1994 Phys. Rev. B 49 16223
[7] Buschow K H J and Stapele V R P 1970 J. Appl. Phys. 41 4066
[8] Mohn P and Schwarz K 1985 Physica B 130 26
[9] Asano S and Ishida S 1987 J. Magn. Magn. Mater. 70 187
[10] Warren P, Forsyth J B, McIntyre G J and Bernhoeft N 1992 J.Phys.: Condens. Matter 4 5795
[11] Zhang C W, Li H, Dong J M, Guo Y Q and Li W 2005 Chin. Phys.Lett. 22 2050
[12] Zhang C W, Li H, Dong J M, Wang Y J, Pan F C, Guo Y Q and Li W2005 Chin. Phys. Lett. 22 2910 |
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