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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
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
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