Ab initio prediction of the high-pressure phase diagram of BaBiO3
- Author(s)
- Andriy Smolyanyuk, Lilia Boeri, Cesare Franchini
- 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.
- Organisation(s)
- Computational Materials Physics
- External organisation(s)
- Technische Universität Graz
- Journal
- Physical Review B
- Volume
- 96
- No. of pages
- 8
- ISSN
- 2469-9950
- DOI
- https://doi.org/10.1103/PhysRevB.96.035103
- Publication date
- 07-2017
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103025 Quantum mechanics, 103036 Theoretical physics, 103015 Condensed matter, 103009 Solid state physics
- Keywords
- ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials, Condensed Matter Physics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/5c4e8ac3-d81a-4cc4-aa2f-0172c916f18a