High-pressure phase diagram of BaBiO3

Andriy Smolyanyuk, Lilia Boeri, Cesare Franchini

Research output: Contribution to conferencePoster


Oxide perovskites exhibit a rich variety of physical properties. In this work we will investigate the
structural and electronic properties of BaBiO3 under pressure. This compound is an oxide perovskite
which in its undoped ambient pressure phase is a charge-order insulator [1] and undergoes insulator to
superconductor transition upon hole doping [2]; the high pressure behavior is however unknown.
In order to construct realistic structural models at a given pressure we use two different approaches:
evolutionary algorithm for crystal structure prediction as implemented in USPEX [3] and group-subgroup
analysis as implemented in the ISOTROPY software [4]. As a result high-pressure phase diagram of
BaBiO3 is constructed.
Original languageEnglish
Publication statusPublished - 25 Aug 2016
EventPISACMS 2016: Paris International School on Advanced Computational Material Science -
Duration: 29 Aug 20162 Sept 2016


WorkshopPISACMS 2016

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