Abstract
The quest for a new stable oxide perovskite is a crucial challenge for use in many fields of applications. However, the Jahn-Teller effect in conjunction with symmetry-breaking distortion in some compounds acts as a key ingredient for several intriguing quantum phenomena causing instability in the ideal cubic structure. Using density functional theory (DFT) calculations, we find that the CsBiO3 compound is rather stable in a distorted tetragonal structure than in an ideal cubic one. To analyze this stability, we investigated deeply the thermodynamic and dynamical properties of the title compound. The results suggest that the octahedral distortion is due to the anti-symmetric breathing modes moving the BiO6 octahedra. Both electronic and topological analyses of electron density showed that these distortions found their origin in the sp lone pair bonds in the Bi units.
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