High-pressure phase diagram of BaBiO3

Andriy Smolyanyuk, Lilia Boeri, Cesare Franchini

Publikation: KonferenzbeitragPosterForschung

Abstract

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.
Originalspracheenglisch
PublikationsstatusVeröffentlicht - 25 Aug 2016
VeranstaltungPISACMS 2016: Paris International School on Advanced Computational Material Science -
Dauer: 29 Aug 20162 Sep 2016

Workshop

WorkshopPISACMS 2016
Zeitraum29/08/162/09/16

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phase diagrams
insulators
oxides
perovskites
physical properties
computer programs
crystal structure
predictions
electronics

Dies zitieren

Smolyanyuk, A., Boeri, L., & Franchini, C. (2016). High-pressure phase diagram of BaBiO3. Postersitzung präsentiert bei PISACMS 2016, .

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

2016. Postersitzung präsentiert bei PISACMS 2016, .

Publikation: KonferenzbeitragPosterForschung

Smolyanyuk, A, Boeri, L & Franchini, C 2016, 'High-pressure phase diagram of BaBiO3', 29/08/16 - 2/09/16, .
Smolyanyuk A, Boeri L, Franchini C. High-pressure phase diagram of BaBiO3. 2016. Postersitzung präsentiert bei PISACMS 2016, .
Smolyanyuk, Andriy ; Boeri, Lilia ; Franchini, Cesare. / High-pressure phase diagram of BaBiO3. Postersitzung präsentiert bei PISACMS 2016, .
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