High-pressure phase diagram of BaBiO3

Andriy Smolyanyuk; Lilia Boeri; Cesare Franchini

High-pressure phase diagram of BaBiO₃

Andriy Smolyanyuk, Lilia Boeri, Cesare Franchini

Institute of Theoretical and Computational Physics (5150)

Research output: Contribution to conference › Poster

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 language	English
Publication status	Published - 17 Feb 2017
Event	Winter School Magnetism - Vienna, Austria Duration: 20 Feb 2017 → 24 Feb 2017

Workshop

Workshop	Winter School Magnetism
Country/Territory	Austria
City	Vienna
Period	20/02/17 → 24/02/17

Access to Document

ViCoM_school_poster_BaBiO3

The Winter School "Computational Magnetism"
Andriy Smolyanyuk (Contributor)
20 Feb 2017 → 23 Feb 2017
Activity: Talk or presentation › Poster presentation › Science to science
652. Wilhelm und Else Heraeus-Seminar on "ab initio Electronic Structure Theory for Solids in the 21st Century"
Andriy Smolyanyuk (Contributor)
30 Oct 2017 → 3 Nov 2017
Activity: Talk or presentation › Poster presentation › Science to science
Novel Quantum and Functional Materials – Design and Synthesis –
Andriy Smolyanyuk (Contributor)
7 Aug 2017 → 9 Aug 2017
Activity: Talk or presentation › Poster presentation › Science to science

Cite this

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title = "High-pressure phase diagram of BaBiO3",

abstract = "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.",

author = "Andriy Smolyanyuk and Lilia Boeri and Cesare Franchini",

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language = "English",

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TY - CONF

T1 - High-pressure phase diagram of BaBiO3

AU - Smolyanyuk, Andriy

AU - Boeri, Lilia

AU - Franchini, Cesare

PY - 2017/2/17

Y1 - 2017/2/17

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.

AB - 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.

M3 - Poster

T2 - Winter School Magnetism

Y2 - 20 February 2017 through 24 February 2017

ER -

High-pressure phase diagram of BaBiO3

Abstract

Workshop

Access to Document

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Activities

The Winter School "Computational Magnetism"

652. Wilhelm und Else Heraeus-Seminar on "ab initio Electronic Structure Theory for Solids in the 21st Century"

Novel Quantum and Functional Materials – Design and Synthesis –

Cite this

High-pressure phase diagram of BaBiO₃