Abstract
We present all-electron computations of the three-dimensional (3D) Fermi surfaces (FS’s) in 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 for an arbitrary doping level is developed. We remark on the puzzling differences between the phase diagrams of and by comparing aspects of their electronic structures and those of the end compounds and 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