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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.
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.
Originalsprache | englisch |
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Publikationsstatus | Veröffentlicht - 17 Feb. 2017 |
Veranstaltung | Winter School Magnetism - Vienna, Österreich Dauer: 20 Feb. 2017 → 24 Feb. 2017 |
Workshop
Workshop | Winter School Magnetism |
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Land/Gebiet | Österreich |
Ort | Vienna |
Zeitraum | 20/02/17 → 24/02/17 |
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- 3 Posterpräsentation
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Novel Quantum and Functional Materials – Design and Synthesis –
Andriy Smolyanyuk (Beitragende/r)
7 Aug. 2017 → 9 Aug. 2017Aktivität: Vortrag oder Präsentation › Posterpräsentation › Science to science
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652. Wilhelm und Else Heraeus-Seminar on "ab initio Electronic Structure Theory for Solids in the 21st Century"
Andriy Smolyanyuk (Beitragende/r)
30 Okt. 2017 → 3 Nov. 2017Aktivität: Vortrag oder Präsentation › Posterpräsentation › Science to science
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The Winter School "Computational Magnetism"
Andriy Smolyanyuk (Beitragende/r)
20 Feb. 2017 → 23 Feb. 2017Aktivität: Vortrag oder Präsentation › Posterpräsentation › Science to science