Correlated electronic structure with uncorrelated disorder

Abstract

We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of the particularly simple parameterization of the electron Green's function within the linearized muffin-tin orbitals method, we show that it is possible to greatly simplify the embedding of the self-energy. This in turn facilitates the implementation of the coherent potential approximation, which is used to model the substitutional disorder. The computational technique is tested on the Cu-Pd binary alloy system, and for disordered Mn-Ni interchange in the half-metallic NiMnSb.

References in corpus (12)

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Cited by in corpus (6)

• Dynamical Mean-Field Theory for spin-dependent electron transport in spin-valve devices
• The DFT+${\Sigma }_2$ method for electron correlation effects at transition metal surfaces
• Dynamical mean-field theory of the Anderson-Hubbard model with local and non-local disorder in tensor formulation
• Ab initio typical medium theory of substitutional disorder
• Superconducting transition temperatures of pure vanadium and vanadium-titanium alloys in the presence of dynamical electronic correlations
• Electronic correlations and Fermi liquid behavior of intermediate-band states in titanium-doped silicon