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| Calculation of the Hubbard U Parameters by the Solid Atom Method |
| Journal of Magnetics, Volume 10, Number 2, 30 Jun 2005, Pages 71-75 |
S. J. Youn*  (Department of Physics Education and Research Institute of Natural Science, Gyeongsang National University) |
| 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 MnBⅥ(BⅥ=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. MnBⅥs 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 |
| DOI: |
| Full Text: PDF |
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