First-principles study on electronic structure and mechanical properties of BaBiO₃

In order to provide a theoretical basis for the experimental work of BaBiO₃ in the future.The electronic structure of BaBiO₃ with three different crystal systems are studied by first principles method. Furthermore, the electronic band structure and mechanical properties of cubic BaBiO₃ are investigated. Calculated crystal lattice constants are in consistent with experimental values. The band gap of cubic BaBiO₃ is underestimated for the electronic disproportionation caused by hybrid valence state of Bi atoms (+3 and +5 valence state). The electronic band gap can be adjusted by replacing Bi atoms with Ta atoms. Moreover, cubic BaBiO₃ has good ductility and toughness.