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Short-range ordering effects on the electronic Bloch spectral function of real materials in the nonlocal coherent-potential approximation

TitleShort-range ordering effects on the electronic Bloch spectral function of real materials in the nonlocal coherent-potential approximation
Publication TypeJournal Article
Year of Publication2016
AuthorsMarmodoro, Alberto, Ernst Arthur, Ostanin Sergei, Sandratskii Leonid, Trevisanutto Paolo E., Lathiotakis Nektarios N., and Staunton Julie B.
JournalPhys. Rev. B
Volume94
Pagination224205
Date Published12/2016
ISSN2469-9950
Keywordsalloys, dimensions, disorder, fermions, field, kkr cpa, lattice, Metals, pd, systems
Abstract

The nonlocal coherent-potential approximation provides a systematic technique for the study of short-range ordering effects in a variety of disordered systems. In its original formulation the technique, however, shows an unwanted dependence on details in the coarse-grained effective medium construction. This is particularly evident in the study of (k) over bar -resolved quantities, such as the Bloch spectral function and other non-site-diagonal observables. We remove the issue and recover fully physical results in first principles studies of real materials, by means of a resampling procedure first proposed for model tight-binding Hamiltonians. The prescription is further generalized to the case of complex unit cell compounds, with more than a single sublattice, and illustrated through examples from metallic alloys and disordered local moment simulations of paramagnetism in the prototype iron-based superconductor FeSe.

DOI10.1103/PhysRevB.94.224205

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