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Fermi-Surface Study Of Ba₁₋ₓkₓbio₃, S. Sahrakorpi, B. Barbiellini, R. Markiewicz, S. Kaprzyk, M. Lindroos, A. Bansil
Fermi-Surface Study Of Ba₁₋ₓkₓbio₃, S. Sahrakorpi, B. Barbiellini, R. Markiewicz, S. Kaprzyk, M. Lindroos, A. Bansil
Robert Markiewicz
We present all-electron computations of the three-dimensional (3D) Fermi surfaces (FS’s) in Ba₁₋ₓKₓBiO₃ for a number of different compositions based on the self-consistent Korringa-Kohn-Rostoker coherent-potential-approximation approach for incorporating the effects of Ba/K substitution. By assuming a simple cubic structure throughout the composition range, the evolution of the nesting and other features of the FS of the underlying pristine phase is correlated with the onset of various structural transitions with K doping. A parametrized scheme for obtaining an accurate 3D map of the FS in Ba₁₋ₓKₓBiO₃ for an arbitrary doping level is developed. We remark on the puzzling differences between the …