Ab initio procedure for constructing effective models of correlated materials with entangled band structure

In a previous work [Phys. Rev. B 77, 085122 (2008)], a procedure for constructing low-energy models of electrons in solids was proposed. The procedure starts with dividing the Hilbert space into two subspaces: the low-energy part (“d space”) and the rest of the space (“r space”). The low-energy model is constructed for the d space by eliminating the degrees of freedom of the r space. The thus derived model contains the strength of electron correlation expressed by a partially screened Coulomb interaction, calculated in the constrained random-phase approximation (cRPA), where screening channels within the d space, P_d, are subtracted. One conceptual problem of this established downfolding method is that for entangled bands it is not clear how to cut out the d space and how to distinguish P_d from the total polarization. Here, we propose a simple procedure to overcome this difficulty. The d space is defined to be an isolated set of bands generated from a set of maximally localized Wannier basis, which consequently defines P_d. The r subspace is constructed as the complementary space orthogonal to the d subspace, resulting in two sets of completely disentangled bands. Using these disentangled bands, the effective parameters of the d space are uniquely determined by the cRPA method. The method is successfully applied to 3d transition metals. ©2009 The American Physical Society