Journal of Magnetics

The Korean Magnetics Society (한국자기학회)
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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)
  • Published : 2005.06.01
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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.

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