Calculation of the Hubbard U Parameters by the Solid Atom Method

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 M n B V I ( B V I = S , S e , T e ) . The U values for the transition metal oxides have similar magnitude to previous calculations although they are obtained by a much simpler method. M n B V I s have been characterized as crossroads materials between charge transfer and band insulators by the LDA+U calculation.