High-pressure phase diagram of BaBiO3

Andriy Smolyanyuk, Lilia Boeri, Cesare Franchini

Research output: Contribution to conferencePosterResearch

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.
Original languageEnglish
Publication statusPublished - 25 Aug 2016
EventPISACMS 2016: Paris International School on Advanced Computational Material Science -
Duration: 29 Aug 20162 Sep 2016

Workshop

WorkshopPISACMS 2016
Period29/08/162/09/16

Fingerprint

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

Cite this

Smolyanyuk, A., Boeri, L., & Franchini, C. (2016). High-pressure phase diagram of BaBiO3. Poster session presented at PISACMS 2016, .

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

2016. Poster session presented at PISACMS 2016, .

Research output: Contribution to conferencePosterResearch

Smolyanyuk, A, Boeri, L & Franchini, C 2016, 'High-pressure phase diagram of BaBiO3' PISACMS 2016, 29/08/16 - 2/09/16, .
Smolyanyuk A, Boeri L, Franchini C. High-pressure phase diagram of BaBiO3. 2016. Poster session presented at PISACMS 2016, .
Smolyanyuk, Andriy ; Boeri, Lilia ; Franchini, Cesare. / High-pressure phase diagram of BaBiO3. Poster session presented at PISACMS 2016, .
@conference{143531d14baf461c90d1f93afc598631,
title = "High-pressure phase diagram of BaBiO3",
abstract = "Oxide perovskites exhibit a rich variety of physical properties. In this work we will investigate thestructural and electronic properties of BaBiO3 under pressure. This compound is an oxide perovskitewhich in its undoped ambient pressure phase is a charge-order insulator [1] and undergoes insulator tosuperconductor 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-subgroupanalysis as implemented in the ISOTROPY software [4]. As a result high-pressure phase diagram ofBaBiO3 is constructed.",
author = "Andriy Smolyanyuk and Lilia Boeri and Cesare Franchini",
year = "2016",
month = "8",
day = "25",
language = "English",
note = "PISACMS 2016 : Paris International School on Advanced Computational Material Science ; Conference date: 29-08-2016 Through 02-09-2016",

}

TY - CONF

T1 - High-pressure phase diagram of BaBiO3

AU - Smolyanyuk, Andriy

AU - Boeri, Lilia

AU - Franchini, Cesare

PY - 2016/8/25

Y1 - 2016/8/25

N2 - Oxide perovskites exhibit a rich variety of physical properties. In this work we will investigate thestructural and electronic properties of BaBiO3 under pressure. This compound is an oxide perovskitewhich in its undoped ambient pressure phase is a charge-order insulator [1] and undergoes insulator tosuperconductor 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-subgroupanalysis as implemented in the ISOTROPY software [4]. As a result high-pressure phase diagram ofBaBiO3 is constructed.

AB - Oxide perovskites exhibit a rich variety of physical properties. In this work we will investigate thestructural and electronic properties of BaBiO3 under pressure. This compound is an oxide perovskitewhich in its undoped ambient pressure phase is a charge-order insulator [1] and undergoes insulator tosuperconductor 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-subgroupanalysis as implemented in the ISOTROPY software [4]. As a result high-pressure phase diagram ofBaBiO3 is constructed.

M3 - Poster

ER -