Magnetic Properties of NiO and MnO by LSDA+U

Authors: Chewa Thassana, Wicharn Techitdheera

Abstract:

The spin (ms) and orbital (mo) magnetic moment of the antiferromagnetic NiO and MnO have been studied in the local spin density approximation (LSDA+U) within full potential linear muffin-tin orbital (FP-LMTO method with in the coulomb interaction U varying from 0 to 10eV, exchange interaction J, from 0 to 1.0eV, and volume compression VC in range of 0 to 80%. Our calculated results shown that the spin magnetic moments and the orbital magnetic moments increase linearly with increasing U and J. While the interesting behaviour appears when volume compression is greater than 70% for NiO and 50% for MnO at which ms collapses. Further increase of volume compression to be at 80% leads to the disappearance of both magnetic moments.

Keywords: spin-orbital magnetic moment, Coulomb interaction U and exchange interaction J, volume compression VC, LSDA+U.

Digital Object Identifier (DOI): doi.org/10.5281/zenodo.1058155

References:

[1] M. Rubinstein, R.H. Kodama, S.A. Makhlouf, J Magn Magn Mater. 2234, 289 (2001).
[2] H. Liu, W. Zheng, X. Yan, and B. Feng, J. Alloy Compd. 462, 356(2008).
[3] C.G. Shull, W.A. Strauser, and E.O. Wollan, J. Phys. Rev. 83, 333 (1951).
[4] J. Baruchel, M. Schlenker, K. Kurosawa, and S. Saito, J. Philos. Mag. B 43, 853 (1981).
[5] J.C. Fuggle, G.A. Sawatzky, J.W. Allen, B. Brandow, Narrow Band Phenomena, (Plenum, New York, 1988).
[6] H. A. Alperin, J. Phys. Soc. Jpn. Suppl. B. 17,12 (1962).
[7] I. Barin, Thermochemical Data of Pure Substance, (VCHCambrige, 1989).
[8] B.E.F. Fender, A.J. Jacobson, F.A. Wedgewood, J. Chem. Phys. 48, 990 (1968).
[9] R. W. G. Wyckoff, Crystal Structure, Interscience, New York, 1964.
[10] A.K. Cheetham and D.A. Hope, J. Phys. Rev B, 27, pp 6964-6967, 1983.
[11] Tuo Cai, Huilei Han , You Yu , Tao GaO, Jiguang Du and Liangghuan Hao, J. Physica B 404, 89 (2009).
[12] S.K. Kwon and B.I. Min, J. Phys. Rev. B 62, 73(2000)
[13] O. Miura and T Fujiwara, J. Phys. Rev. B 77, 195124 (2008).
[14] A. Svane Du and O. Gunnarsson, J. Lett.65,vol 9, pp 1148-1151, 1990.
[15] Z. Szotek, and .W.M. Temmerman, J. Phys. Rev.B.47, vol 7, 4029- 4032, 1992.
[16] V.I. Anisimov, J Zaanen and O.K Anderson, J. Phys. Rev. B, 44, vol 3, pp 943-954, 1991.
[17] D.W. Boukhvalov, A.I. Lichtenstein and V.I. Anisimov, J Phys. Rev. B.65,pp 184435-1- 1184435-6, 2002.
[18] I.A. Nekrasov, M.A. Korotin and V.I. Anisimov, "cond-mat/0009107v1.
[19] S.Y. Savasov, J. Phys. Rev. B54, 16470-16486 (1996).
[20] F. M. F. de Groot, J. C. Fuggle, B. T. Thole, and G. A. Sawatzky, J. Phys. Rev. B 42 , 5459 (1990).
[21] V. Fernandez, C. Vettier, F. de Bergevin, C. Giles, and W. Neubeck, J. Phys. Rev. B 57, 7870(1998).
[22] F.P. Koffyber and F.A. Benko, J Appl. Phys. 53, 1173(1982.