Open AccessElectronic properties and X-ray absorption spectra of Ba1-xKxBiO3
Author(s) -
Yaroslav V. Zhumagulov,
А. V. Krasavin,
Alexander E. Lukyanov,
Vyacheslav D. Neverov,
Alexander Yaroslavtsev,
А. П. Менушенков
Publication year - 2019
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1389/1/012062
Subject(s) - doping , superconductivity , electronic structure , excited state , fermi level , absorption spectroscopy , absorption (acoustics) , condensed matter physics , absorption edge , spectral line , density of states , materials science , density functional theory , xanes , atomic physics , chemistry , physics , band gap , optics , computational chemistry , astronomy , quantum mechanics , composite material , electron
The band structure, the density of states, and X-ray absorption spectra of the oxygen K -edge for perovskite high-temperature superconductors based on BaBiO 3 are calculated by the density functional theory method for different levels of potassium doping in the ground and optically excited states. It is shown that changes in the properties of the electronic subsystem near the Fermi level can be correctly described by taking into account local structural inhomogeneities caused by doping and exposure to optical radiation. The appearance with doping of hole carriers on the hybridized Bi6 s – O2 p σ* orbital is demonstrated, which agrees with the model of the electronic structure of bismuthate high-temperature superconductors based on a spatially separated Fermi-Bose mixture.