Lin Ju, Tong-shuai Xu, Yong-jia Zhang, Li Sun. First-Principles Study of Magnetism in Transition Metal Doped Na0.5Bi0.5TiO3 System[J]. Chinese Journal of Chemical Physics , 2016, 29(4): 462-466. doi: 10.1063/1674-0068/29/cjcp1602023
Citation: Lin Ju, Tong-shuai Xu, Yong-jia Zhang, Li Sun. First-Principles Study of Magnetism in Transition Metal Doped Na0.5Bi0.5TiO3 System[J]. Chinese Journal of Chemical Physics , 2016, 29(4): 462-466. doi: 10.1063/1674-0068/29/cjcp1602023

First-Principles Study of Magnetism in Transition Metal Doped Na0.5Bi0.5TiO3 System

doi: 10.1063/1674-0068/29/cjcp1602023
  • Received Date: 2016-02-02
  • Rev Recd Date: 2016-05-04
  • The origins of magnetism in transition-metal doped Na0.5Bi0.5TiO3 system are investigated by ab initio calculations. The calculated results indicate that a transition-metal atom substitution for a Ti atom produces magnetic moments, which are due to the spin-polarization of transition-metal 3d electrons. The characteristics of exchange coupling are also calculated, which shows that in Cr-/Mn-/Fe-/Co-doped Na0.5Bi0.5TiO3 system, the antiferromagnetic coupling is favorable. The results can successfully explain the experimental phenomenon that, in Mn-/Fe-doped Na0.5Bi0.5TiO3 system, the ferromagnetism disappears at low temperature and the paramagnetic component becomes stronger with the increase of doping concentration of Mn/Fe/Co ions. Unexpectedly, we find the Na0.5Bi0.5Ti0.67V0.33iO3 system with ferromagnetic coupling is favorable and produces a magnetic moment of 2.00 μB, which indicates that low temperature ferromagnetism materials could be made by introducing V atoms in Na0.5Bi0.5TiO3. This may be a new way to produce low temperature multiferroic materials.
  • 加载中
  • [1] N. A. Spaldin and M. Fiebig, Science 309, 391 (2005).
    [2] W. Eerenstein, N. D. Mathur, and J. F. Scott, Nature 422, 759 (2006).
    [3] Y. Tokura, Science 312, 1481 (2006).
    [4] J. F. Scott, Nat. Mater. 6, 256 (2007).
    [5] S. Dong and J. M. Liu, Mod. Phys. Lett. B 26, 1230004 (2012).
    [6] J. Wu and J. Wang, J. Alloys. Compd. 507, 4 (2010).
    [7] F. Yan, T. J. Zhu, M. O. Lai, and L. Lu, Scripta Mater. 63, 780 (2010).
    [8] M. Venkatesan, C. B. Fitzgerald, and J. M. D. Coey, Nature 430, 630 (2004).
    [9] C. Song, F. Zeng, Y. X. Shen, K. W. Geng, Y. N. Xie, Z. Y. Wu, and F. Pan, Phys. Rev. B 73, 172412 (2006).
    [10] L. B. Luo, Y. G. Zhao, H. F. Tian, J. J. Yang, J. Q. Li, J. J. Ding, B. He, S. Q. Wei, and C. Gao, Phy. Rev. B 79, 115210 (2009).
    [11] K. Uchino, Ferroelectric Devices, New York: Marcel Dekker, (2000).
    [12] G. A. Smolenskii, V. A. Isupov, A. I. Agranovskaya, and N. N. Krainik, Sov. Phys. Solid State 2, 2651 (1961).
    [13] G. O. Jones and P. A. Thomas, Acta Cryst. B 58, 168 (2002).
    [14] Y. Wang, G. Xu, L. Yang, Z. Ren, X. Wei, W. Weng, P. Du, G. Shen, and G. Han, Mater. Sci. Poland, 27, 471 (2009).
    [15] Y. Wang and Y. Wang, Adv. Mater. Res. 311, 2110 (2011).
    [16] Y. Wang, G. Xu, X. Ji, Z. Ren, W. Weng, P. Du, G. Shen, and G. Han, J. Alloys. Compd. 475, L25 (2009).
    [17] G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).
    [18] G. Kresse and J. Joubert, Phys. Rev. B 59, 1758 (1999).
    [19] P. E. Blchl, Phys. Rev. B 50, 17953 (1994).
    [20] G. Kresse and J. Hafner, Phys. Rev. B 48, 13115 (1993).
    [21] S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 57, 1505 (1998).
    [22] Y. Zhang, J. Hu, F. Gao, H. Liu, and H. Qin, Comput. Theore. Chem. 967, 284 (2011).
    [23] H. Duan, M. Wu, Y. Qiu, and S. Huo, Chin. J. Low Temp. Phys. 34, 143 (2012).
  • 加载中
通讯作者: 陈斌, bchen63@163.com
  • 1. 

    沈阳化工大学材料科学与工程学院 沈阳 110142

  1. 本站搜索
  2. 百度学术搜索
  3. 万方数据库搜索
  4. CNKI搜索

Article Metrics

Article views(1629) PDF downloads(794) Cited by()

Proportional views
Related

First-Principles Study of Magnetism in Transition Metal Doped Na0.5Bi0.5TiO3 System

doi: 10.1063/1674-0068/29/cjcp1602023

Abstract: The origins of magnetism in transition-metal doped Na0.5Bi0.5TiO3 system are investigated by ab initio calculations. The calculated results indicate that a transition-metal atom substitution for a Ti atom produces magnetic moments, which are due to the spin-polarization of transition-metal 3d electrons. The characteristics of exchange coupling are also calculated, which shows that in Cr-/Mn-/Fe-/Co-doped Na0.5Bi0.5TiO3 system, the antiferromagnetic coupling is favorable. The results can successfully explain the experimental phenomenon that, in Mn-/Fe-doped Na0.5Bi0.5TiO3 system, the ferromagnetism disappears at low temperature and the paramagnetic component becomes stronger with the increase of doping concentration of Mn/Fe/Co ions. Unexpectedly, we find the Na0.5Bi0.5Ti0.67V0.33iO3 system with ferromagnetic coupling is favorable and produces a magnetic moment of 2.00 μB, which indicates that low temperature ferromagnetism materials could be made by introducing V atoms in Na0.5Bi0.5TiO3. This may be a new way to produce low temperature multiferroic materials.

Lin Ju, Tong-shuai Xu, Yong-jia Zhang, Li Sun. First-Principles Study of Magnetism in Transition Metal Doped Na0.5Bi0.5TiO3 System[J]. Chinese Journal of Chemical Physics , 2016, 29(4): 462-466. doi: 10.1063/1674-0068/29/cjcp1602023
Citation: Lin Ju, Tong-shuai Xu, Yong-jia Zhang, Li Sun. First-Principles Study of Magnetism in Transition Metal Doped Na0.5Bi0.5TiO3 System[J]. Chinese Journal of Chemical Physics , 2016, 29(4): 462-466. doi: 10.1063/1674-0068/29/cjcp1602023
Reference (23)

Catalog

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return