Ab initio prediction of the high-pressure phase diagram of BaBiO3

Autor(en)

Andriy Smolyanyuk, Lilia Boeri, Cesare Franchini

Abstrakt

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(en)

Computergestützte Materialphysik

Externe Organisation(en)

Technische Universität Graz

Journal

Physical Review B

Band

96

Anzahl der Seiten

8

ISSN

2469-9950

DOI

https://doi.org/10.1103/PhysRevB.96.035103

Publikationsdatum

07-2017

Peer-reviewed

Ja

ÖFOS 2012

103025 Quantenmechanik, 103036 Theoretische Physik, 103015 Kondensierte Materie, 103009 Festkörperphysik

Schlagwörter

ASJC Scopus Sachgebiete

Electronic, Optical and Magnetic Materials, Condensed Matter Physics

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/5c4e8ac3-d81a-4cc4-aa2f-0172c916f18a