Abstract
BaBiO3 is a well-known example of a 3D charge density wave (CDW) compound, in which the CDW behavior is induced by charge disproportionation at the Bi site. At ambient pressure, this compound is a charge-ordered insulator, but little is known about its high-pressure behavior. In this work, we study from first principles the high-pressure phase diagram of BaBiO3 using phonon mode analysis and evolutionary crystal structure prediction. We show that charge disproportionation is very robust in this compound and persists up to 100 GPa. This causes the system to remain insulating up to the highest pressure we studied.
| Original language | English |
|---|---|
| Article number | 035103 |
| Number of pages | 8 |
| Journal | Physical Review B |
| Volume | 96 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - 5 Jul 2017 |
Funding
We thank Jiangang He for useful discussions and helpful instructions on symmetry analysis and David Waroquiers and Geoffroy Hautiers for the development of the CHEMENV package and very helpful technical support on its use. We acknowledge funding from the Austrian Science Fund FWF through SFB ViCoM, Project F41-N28-P15, and computational resources from the VSC3 of the Vienna University of Technology. We are also grateful to Erio Tosatti for pointing out to us Ref. [71].
Austrian Fields of Science 2012
- 103025 Quantum mechanics
- 103036 Theoretical physics
- 103015 Condensed matter
- 103009 Solid state physics
Keywords
- TOTAL-ENERGY CALCULATIONS
- AUGMENTED-WAVE METHOD
- SEMICONDUCTOR TRANSITION
- MOLECULAR-DYNAMICS
- CRYSTAL-CHEMISTRY
- BASIS-SET
- SUPERCONDUCTIVITY
- PEROVSKITE
- HYDROGEN
- HYDRIDES