First-principle investigation of the electronic and magnetic properties of PbMn (SO₄)₂

Abstract

The magnetic properties of oxide PbMn(SO₄)₂ consisted of MnO6 octahedra which connected with each other through SO₄ tetrahedra, are well studied in experiments. In this paper, we explored its interesting electronic and magnetic properties with first-principle calculations. Our results show that all Mn ions have high spin states, namely, S = 5/2, and the magnetic couplings between NN and NNN are antiferromagnetic, which agree well with the experimental results. Besides, the surprising results of spin exchange interactions between the NN and NNN are excellently explained with extended Hüuckel tight-binding calculations.

Keywords

first-principle calculations / magnetic properties / spin exchange

References

[1] D. V. West, I. D. Posen, Q. Huang, H. Zandbergen, T. Mcqueen, and R. Cave, J. Solid State Chem., 2009, 182: 2461

[2] J. E. Greedan, J. Mater. Chem., 2001, 11: 37

[3] D. Dai and M.-H. Whangbo, J. Chem. Phys., 2004, 121: 672

[4] J. S. Smart, Effective Field Theory of Magnetism, Philadelphia: Saunders, 1966

[5] M.-H. Whangbo, H. Koo, and D. Dai, J. Solid State Chem., 2003, 176: 417

[6] M.-H. Whangbo, D. Dai, and H. Koo, Solid State Sci., 2005, 7: 827

[7] H. Koo, M.-H. Whangbo, P. VerNooy, C. Torardi, and W. Marshall, Inorg. Chem., 2002, 41: 4664

[8] H. Koo and M.-H. Whangbo, Inorg. Chem., 2008, 47: 128

[9] H. Koo and M.-H. Whangbo, Inorg. Chem., 2008, 47: 4779

[10] J. Kang, C. Lee, R. Kremer, and M.-H. Whangbo, J. Phys.: Condens. Matter, 2009, 21: 392201

[11] F. Wu, E. Kan, and M.-H. Whangbo, Inorg. Chem., 2010, 49: 3025

[12] F. Wu, E. Kan, and M.-H. Whangbo, Inorg. Chem., 2010, 49: 7545

[13] G. Kresse and J. Hafner, Phys. Rev. B, 1993, 62: 558

[14] G. Kresse and J. Furthmüller, Comput. Mater. Sci., 1996, 6: 15

[15] G. Kresse and J. Furthmüller, Phys. Rev. B, 1996, 54: 11169

[16] J. P. Perdew, S. Burke, and M. Ernzerhof, Phys. Rev. Lett., 1996, 77: 3865

[17] S. L. Dudarev, G. A. Botton, S. Savrasov, C. Humphreys, and A. Sutton, Phys. Rev. B, 1998, 57 : 1505

[18] E. Kan, L. F. Yuan, and J. L. Yang, J. Appl. Phys., 2007, 102: 033915

[19] S. Ji, E. Kan, M.-H. Whangbo, J.-H. Kim, Y. Qiu, M. Matsuda, H. Yoshida, Z. Hiroi, M. A. Green, T. Ziman, and S.-H. Lee, Phys. Rev. B, 2010, 81: 094421

[20] D. Dai and M. -H. Whangbo, J. Chem. Phys., 2001, 114: 2887

[21] D. Dai and M. -H. Whangbo, J. Chem. Phys., 2003, 118: 29

[22] J. B. Goodenough, Magnetism and the Chemical Bond, New York: Wiley Interscience, 1963

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Higher Education Press and Springer-Verlag Berlin Heidelberg