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http://dx.doi.org/10.4283/JKMS.2017.27.4.140

Electronic and Magnetic Structure Calculations of Cubane-type Co4 Magnetic Molecule  

Park, Key Taeck (Department of Nanoelectrophysics, Kookmin University)
Publication Information
Journal of the Korean Magnetics Society / v.27, no.4, 2017 , pp. 140-144 More about this Journal
Abstract
We have studied electronic and magnetic structure of cubane-type Co magnetic molecule using density functional method. The calculated density of states show $Co^{+2}$ ionic state and high-spin state because of large exchange interaction between inside Co 3d electrons. The exchange interaction J between Co atoms depends Co-O-Co angle. The calculated J is ferromagnetic with right angles. On the other hand J is antiferromagnetic with large angles since super-exchange interactions between $Co^{+2}$ atoms. It induces that Co cubane has a antiferromagnetic spin structure of AFM1 = [${\uparrow}{\uparrow}{\downarrow}{\downarrow}$]
Keywords
density functional method; molecular magnet; electronic structure calculation;
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1 S. Yoon and S. J. Lippard, J. Am. Chem. Soc. 126, 2666 (2004).   DOI
2 S. Yoon, Private communication (2016).
3 T. M. Wilson, Int. J. Quantum Chem. IIIS, 757 (1970).
4 K. Terakura, A. R. Williams, T. Oguchi, and J. Kubler, Phys. Rev. Lett. 52, 1830 (1984).   DOI
5 K. Park, J. Korean Magn. Soc. 22, 121 (2012).   DOI
6 K. Park, J. Korean Magn. Soc. 26, 119 (2016).   DOI
7 P. Hohenberg and W. Kohn, Phys. Rev. 136, 864 (1964).   DOI
8 www.openmx-square.org.
9 K. N. Ferreira, T. M. Iverson, K. Maghlaoui, J. Barber, and S. Iwata, Science 303, 1831 (2004).   DOI
10 T. Ozaki, Phys. Rev. B 67, 155108 (2003).   DOI
11 T. Ozaki and H. Kino, Phys. Rev. B 69, 195113 (2004).   DOI
12 N. Troullier and L. J. Martine, Phys. Rev. B 43, 1993 (1991).   DOI
13 J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).   DOI
14 K. Terakura, T. Oguchi, A. R. Williams, and J. Kubler, Phys. Rev. B 30, 4734 (1984).   DOI
15 M. J. Han, T. Ozaki, and J. Yu, Phys. Rev. B 74, 045110 (2006).   DOI
16 C. Cao, S. Hill, and H. Cheng, Phys. Rev. Lett. 100, 167206 (2008).   DOI
17 S. M. Hayden, G. Aeppli, R. Osborn, A. D. Taylor, T. G. Perring, S. W. Cheong, and Z. Fisk, Phys. Rev. Lett. 67, 3622 (1991).   DOI