Computational workflows for perovskites: case study for lanthanide manganites-Reference-Cited by-同舟云学术

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Computational workflows for perovskites: case study for lanthanide manganites

Published:2023 Issue:21 Volume:25 Page:14799-14811
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kraus Peter¹²^ORCID,Raiteri Paolo²^ORCID,Gale Julian D.²^ORCID

Affiliation:

1. Institute for Material Science and Technology, Technische Universität Berlin, Hardenbergstr. 40, 10623 Berlin, Germany

2. Curtin Institute for Computation, School of Molecular and Life Sciences, Curtin University, GPO Box U1987, Perth, WA 6845, Australia

Abstract

We propose and implement an open-source computational workflow, suitable for explorative studies of perovskites. We validate said workflow on a set of lanthanide manganites, and apply it to study the defect-induced phase transition in LaMnO3.

Funder

Forrest Research Foundation

Australian Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CP/D3CP00041A

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4. Development of a New Interatomic Potential for the Modeling of Ligand Field Effects

5. Surface Conditions That Constrain Alkane Oxidation on Perovskites

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