Wannier-based implementation of the coherent potential approximation with applications to Fe-based transition metal alloys

We develop a formulation of the coherent potential approximation (CPA) on basis Wannier representation to computationally efficient method for treatment homogeneous random alloys that is independent applied first-principles electric structure code. To verify performance this CPA implementation within representation, we examine Bloch spectral function, density states (DOS), and magnetic moment in Fe-based transition-metal Fe-X (X = V, Co, Ni, Cu), compare results with those well-established based KKR Green's function method. The Wannier-CPA KKR-CPA lead very close each other. presented has wide applicability other physical quantities large compound systems because its low computational effort required.