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://ucris.univie.ac.at/portal/en/publications/ab-initio-prediction-of-the-highpressure-phase-diagram-of-babio3(5c4e8ac3-d81a-4cc4-aa2f-0172c916f18a).html