Browse > Article
http://dx.doi.org/10.4283/JMAG.2005.10.2.071

Calculation of the Hubbard U Parameters by the Solid Atom Method  

Youn, S.J. (Department of Physics Education and Research Institute of Natural Science, Gyeongsang National University)
Publication Information
Journal of Magnetics / v.10, no.2, 2005 , pp. 71-75 More about this Journal
Abstract
An effective method, i.e., the solid atom method, is suggested to obtain the Coulomb interaction parameter, U, and the Hund exchange coupling constant, J, for use in the LDA+U calculation. The par~meters are obtained self-consistently during the LDA+U calculation. The method is applied to typical transition metal oxides and $MnB^{VI}(B^{VI}=S,Se,Te)$. The U values for the transition metal oxides have similar magnitude to previous calculations although they are obtained by a much simpler method. $MnB^{VI}s$ have been characterized as crossroads materials between charge transfer and band insulators by the LDA+U calculation.
Keywords
electronic structure; LDA+U; strong correlation; Hubbard;
Citations & Related Records
Times Cited By KSCI : 1  (Citation Analysis)
연도 인용수 순위
1 I. V. Solovyev and M. Imada, Phys. Rev. B 71, 045103 (2005)
2 P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964)
3 W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965)
4 K. Terakura, T. Oguch, A. R. Williams, and J. Kbler, Phys. Rev. B 30, 4734 (1984)
5 V. I. Anisimov, J. Zaanen, and O. K. Andersen, Phys. Rev. B 44, 943 (1991)
6 V. I. Anisimov, F. Aryasetiawan, and A. I. Lichtenstein, J. Phys.: Condens. Matter 9, 767 (1997)
7 F. Aryasetiawan, Phys. Rev. B 46, 13051 (1992)
8 V. I. Anisimov, A. I. Poteryaev, M. A. Korotin, A. O. Anokhin, and G. KotIier, J. Phys.: Condens. Matter 9, 7359 (1997)
9 B. N. Cox, M. A. Coulthard, and P. Lloyd, J. Phys. F: Metal Phys. 4, 807 (1974)
10 M. R. Norman and A. J. Freeman, Phys. Rev. B 33, 8896 (1986)   DOI
11 E. Pickett, S. C. Erwin, and E. C. Ethridge, Phys. Rev. B 58, 1201 (1998)
12 V. I. Anisimov and O. Gunnarsson, Phys. Rev. B 43, 7570 (1991)
13 J.-S. Kang, J. H. Kim, S. W. Han, K. H. Kim, E. J. Choi, A. Sekiyama, S. Kasai, S. Suga, and T. Kimura, J. of Magnetcis 8(4), 142 (2003)   DOI   ScienceOn
14 S. K. Kwon and B. I. Min, Phys. Rev. Lett. 84, 3970 (2000)
15 S. J. Youn, B. I. Min, and A. J. Freeman, Phys. Stat. Sol. (b) 241, 1411 (2004)
16 O. K. Andersen, Phys. Rev. B 12, 3060 (1975)   DOI
17 Y.-R. Jang and B. I. Min, J. of Magnetcis 3(1), 1 (1998)
18 A. I. Liechtenstein, V. I. Anisimov, and J. Zaanen, Phys. Rev. B 52, R5467 (1995)
19 U. von Barth and L. Hedin, J. Phys. C: Solid State Phys. 5, 1629 (1972)
20 J. Rath and A. J. Freeman, Phys. Rev. B 11, 2109 (1975)
21 V. I. Anisimov, I. S. Elfimov, N. Hamada, and K. Tera­kura, Phys. Rev. B 54, 4387 (1996)
22 V. N. Antonov, B. N. Harmon, V. P. Antropov, A. Y. Perlov, and A. N. Yaresko, Phys. Rev. B 64, 134410 (2001)
23 M. Podgrny, Z. Phys. B Cond. Matt. 69, 501 (1988)
24 Note that Anisimov et al. (Ref. [20]) used the same U for both types of Fe in their calculation on $Fe_{3}O_{4}$
25 J. W. Allen, G. Lucovsky, and J. C. Mikkelsen Jr, Solid State Commun 24, 367 (1977)
26 S.-H. Wei and A. Zunger, Phys. Rev. B 35, 2340 (1987)   DOI   ScienceOn
27 B. E. F. Fender, A. J. Jacobson, and F. A. Wedgwood, J. Chem. Phys. 48, 990 (1968)
28 T. Ito, K. Ito, and M. Oka, Japan. J. Appl. Phys. 17, 371 (1978)
29 N. Kunitomi, Y. Hamaguchi, and S. Anzai, J. Phys. (Paris), 25, 568 (1964)
30 J. Zaanen, C. Westra, and G. A. Sawatzky, Phys. Rev. 33, 8060 (1986)   DOI
31 J. C. Slater, Quantum theory of Molecules and Solids (McGraw-Hill, New York, 1974)
32 J. F. Janak, Phys. Rev. B 18, 7165 (1978)