High-pressure phase diagram of BaBiO3

Andriy Smolyanyuk, Lilia Boeri, Cesare Franchini

Research output: Contribution to conferencePoster

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 modes 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 languageEnglish
Publication statusPublished - 17 Feb 2017
EventWinter School Magnetism - Vienna, Austria
Duration: 20 Feb 201724 Feb 2017

Workshop

WorkshopWinter School Magnetism
CountryAustria
CityVienna
Period20/02/1724/02/17

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