Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 30172
Effect of Exchange Interaction J on Magnetic Moment of MnO

Authors: C. Thassana, W. Techitdheera

Abstract:

This calculation focus on the effect of exchange interaction J and Coulomb interaction U on spin magnetic moments (ms) of MnO by using the local spin density approximation plus the Coulomb interaction (LSDA+U) method within full potential linear muffin-tin orbital (FP-LMTO). Our calculated results indicated that the spin magnetic moments correlated to J and U. The relevant results exhibited the increasing spin magnetic moments with increasing exchange interaction and Coulomb interaction. Furthermore, equations of spin magnetic moment, which h good correspondence to the experimental data 4.58μB, are defined ms = 0.11J +4.52μB and ms = 0.03U+4.52μB. So, the relation of J and U parameter is obtained, it is obviously, J = -0.249U+1.346 eV.

Keywords: exchange interaction J, the Coulomb interaction U, spin magnetic moment, LSDA+U, MnO.

Digital Object Identifier (DOI): doi.org/10.5281/zenodo.1072630

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1345

References:


[1] M. Rubinstein, R.H. Kodama and S.A. Makhlouf, "Electron Spin Resonance Study of NiO Antiferromagnetic Nanoparticles" , J Magn Magn Mater. 234,289 (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, "Neutron Diffraction by Paramagnetic and Antiferromagnetic Substances" ,J. Phys. Rev. 83, 333 (1951).
[4] A.K. Cheetham and D.A. Hope, "Magnetic ordering and exchange effects in the antiferromagnetic solid solutions MnxNi1-xO", J. Phys. Rev B., 27, pp 6964-6967, 1983.
[5] A. Svane Du and O. Gunnarsson, "Transition-Metal Oxide in the Self- Interaction-Corrected Density-Functional Formalism", J. Lett.65,vol 9, pp 1148-1151, 1990.
[6] Z. Szotek, and .W.M. Temmerman, " Applicaton of the self-interaction correction to transition-metal oxides", J. Phys. Rev. B.47, vol 7, 4029- 4032, 1992.
[7] V.I. Anisimov, J Zaanen and O.K Anderson, " Band Theory and Mott insulators: Hubbard U instead of Stoner I ", J. Phys. Rev. B, 44, vol 3, pp 943-954, 1991.
[8] D.W. Boukhvalov, A.I. Lichtenstein and V.I. Anisimov, " Effect of local Coulomb interactions on the electronic structure and exchange interactions in Mn12 magnetic molecules ", J Phys. Rev. B.65, pp 184435-1- 1184435-6, 2002.
[9] I.A. Nekrasov, M.A. Korotin and F. V.I. Anisimov, "cond-mat 0009107v1", 2008.
[10] F.Tran, P. Blaha, K. Schwarz and P. Novak, "Hybrid exchangecorrelation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides", J. Phys. Rev. B. 74, 2006, pp 155108 -155117.
[11] C. Rodl, F. Fuchs, J. Furthmuller and F. Bechstedt, "Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO ", J. Phys. Rev. B.79, pp 235114-235121, 2009.
[12] G. Fisher, M. Dane, W. Temmerman and W. Hergert, " Exchange coupling in transition metal monoxide : Electronic structure calculations", J. Phys. Rev.B 80, pp 014408-1- 014408-11, 2009.
[13] E. Engel, and R.N. Schmid, " Insulating Ground States of Transition- Metal Monoxides from Exact Exchange " , J. Phys. Rev. Lett 103, pp 036404-1-036404-4, 2009.
[14] S.Y. Savasov, "Linear-response theory and lattice dynamics: A muffintin- orbital approach " J. Phys. Rev. B54 (1996).
[15] http://www.physics.ucdavis.edu/~mindlab/MaterialResearch/MINDLab /index_general.htm
[16] S.K. Kwon and B.I. Min, "Unquenched large orbital magnetic moment in NiO" J. Phys. Rev. B 62, 73(2000)