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Effect of Exchange Interaction J on Magnetic Moment of MnO
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.
Digital Object Identifier (DOI): doi.org/10.5281/zenodo.1072630Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1345
 M. Rubinstein, R.H. Kodama and S.A. Makhlouf, "Electron Spin Resonance Study of NiO Antiferromagnetic Nanoparticles" , J Magn Magn Mater. 234,289 (2001).
 H. Liu, W. Zheng, X. Yan, and B. Feng, J. Alloy Compd. 462, 356(2008).
 C.G. Shull, W.A. Strauser, and E.O. Wollan, "Neutron Diffraction by Paramagnetic and Antiferromagnetic Substances" ,J. Phys. Rev. 83, 333 (1951).
 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.
 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.
 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.
 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.
 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.
 I.A. Nekrasov, M.A. Korotin and F. V.I. Anisimov, "cond-mat 0009107v1", 2008.
 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.
 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.
 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.
 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.
 S.Y. Savasov, "Linear-response theory and lattice dynamics: A muffintin- orbital approach " J. Phys. Rev. B54 (1996).
 http://www.physics.ucdavis.edu/~mindlab/MaterialResearch/MINDLab /index_general.htm
 S.K. Kwon and B.I. Min, "Unquenched large orbital magnetic moment in NiO" J. Phys. Rev. B 62, 73(2000)