Theory Department
Max Planck Institute of Microstructure Physics
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Marmodoro, A., Ernst, A., Ostanin, S., Sandratskii, L. M., Trevisanutto, P. E., Lathiotakis, N. N., Staunton, J. B.

Short-range ordering effects on the electronic Bloch spectral function of real materials in the nonlocal coherent-potential approximation
Physical Review B 94, (22),pp 224205/1-12 (2016)
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)\vec] -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.

TH-2016-52