The band structure results for ordered Ba0.67K0.33BiO3 and Ba0.5K0.5BiO3 supercells together with BaPb1-xBiO3 treated in the virtual crystal approximation are presented. The supercell model used leads to peculiarities in the electron density of states (DOS) at about 1 eV below EF reflecting the superstructure ordering introduced in the calculation. The effect becomes less prominent after averaging over different oxygen sites in correspondence with the experimental situation. The positions of the main peaks in the calculated reflectivity spectra are in good agreement with available data in the energy region 0-20 eV for BaPb1-xBixO3 (x=0.27). The presence of a low-energy plasmon in the energy loss spectrum (at the energy 1-2 eV) is a sensitive probe for possible ordering in Ba1-xKxBiO3 alloys.
|Number of pages||7|
|Journal||Physics Letters A|
|Publication status||Published - 4 Dec 1989|
ASJC Scopus subject areas
- Physics and Astronomy(all)