Fermi-surface study of Ba1xKxBiO3

S. Sahrakorpi, B. Barbiellini, R. S. Markiewicz, S. Kaprzyk, M. Lindroos, and A. Bansil
Phys. Rev. B 61, 7388 – Published 15 March 2000
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Abstract

We present all-electron computations of the three-dimensional (3D) Fermi surfaces (FS’s) in Ba1xKxBiO3 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 Ba1xKxBiO3 for an arbitrary doping level is developed. We remark on the puzzling differences between the phase diagrams of Ba1xKxBiO3 and BaPbxBi1xO3 by comparing aspects of their electronic structures and those of the end compounds BaBiO3, KBiO3, and BaPbO3. Our theoretically predicted FS’s in the cubic phase are relevant for analyzing high-resolution Compton scattering and positron-annihilation experiments sensitive to the electron momentum density, and are thus amenable to substantial experimental verification.

  • Received 18 August 1999

DOI:https://doi.org/10.1103/PhysRevB.61.7388

©2000 American Physical Society

Authors & Affiliations

S. Sahrakorpi

  • Institute of Physics, Tampere University of Technology, 33101 Tampere, Finland

B. Barbiellini and R. S. Markiewicz

  • Department of Physics, Northeastern University, Boston, Massachusetts 02115

S. Kaprzyk

  • Department of Physics, Northeastern University, Boston, Massachusetts 02115
  • Academy of Mining and Metallurgy AGH, 30059 Kraków, Poland

M. Lindroos

  • Institute of Physics, Tampere University of Technology, 33101 Tampere, Finland
  • Department of Physics, Northeastern University, Boston, Massachusetts 02115

A. Bansil

  • Department of Physics, Northeastern University, Boston, Massachusetts 02115

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Issue

Vol. 61, Iss. 11 — 15 March 2000

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