Ab initio calculations of the charge density distribution in superconducting Ba1−xKxBiO3 Original Research Article

The valence charge density maps and band structure of superconducting system Ba1−xKxBiO3 for x=0 and x=0.5 have been calculated using a first-principles density functional theory. In this paper we have used a mixed-basis of wave functions in conjuctions with norm-conserving pseudopotentials. We find that the chemical bond between bismuth atoms and oxygen in BaKBi2O6 is not purely covalent bent has mixed ion-covalent character. The Compton profiles have been calculated for silicon. A strong exchange-correlation dependence of the Compton profiles is found.