High-pressure phase diagram of BaBiO3

Andriy Smolyanyuk, Lilia Boeri, Cesare Franchini

Publikation: KonferenzbeitragPosterForschung

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.
Originalspracheenglisch
PublikationsstatusVeröffentlicht - 17 Feb 2017
VeranstaltungWinter School Magnetism - Vienna, Österreich
Dauer: 20 Feb 201724 Feb 2017

Workshop

WorkshopWinter School Magnetism
LandÖsterreich
OrtVienna
Zeitraum20/02/1724/02/17

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Smolyanyuk, A., Boeri, L., & Franchini, C. (2017). High-pressure phase diagram of BaBiO3. Postersitzung präsentiert bei Winter School Magnetism, Vienna, Österreich.

High-pressure phase diagram of BaBiO3. / Smolyanyuk, Andriy; Boeri, Lilia; Franchini, Cesare.

2017. Postersitzung präsentiert bei Winter School Magnetism, Vienna, Österreich.

Publikation: KonferenzbeitragPosterForschung

Smolyanyuk, A, Boeri, L & Franchini, C 2017, 'High-pressure phase diagram of BaBiO3', Vienna, Österreich, 20/02/17 - 24/02/17, .
Smolyanyuk A, Boeri L, Franchini C. High-pressure phase diagram of BaBiO3. 2017. Postersitzung präsentiert bei Winter School Magnetism, Vienna, Österreich.
Smolyanyuk, Andriy ; Boeri, Lilia ; Franchini, Cesare. / High-pressure phase diagram of BaBiO3. Postersitzung präsentiert bei Winter School Magnetism, Vienna, Österreich.
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N2 - BaBiO3 is a well-known example of a 3D charge density wave (CDW) compound, in which the CDW behavioris induced by charge disproportionation at the Bi site. At ambient pressure, this compound is a charge-orderedinsulator, but little is known about its high-pressure behavior. In this work, we study from first-principlesthe high-pressure phase diagram of BaBiO3 using phonon modes analysis and evolutionary crystal structureprediction. We show that charge disproportionation is very robust in this compound and persists up to100 GPa. This causes the system to remain insulating up to the highest pressure we studied.

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