UCL Discovery
UCL home » Library Services » Electronic resources » UCL Discovery

Efficient and accurate approach to modeling the microstructure and defect properties of LaCoO3

Buckeridge, J; Taylor, FH; Catlow, CRA; (2016) Efficient and accurate approach to modeling the microstructure and defect properties of LaCoO3. Physical Review B , 93 (15) , Article 155123. 10.1103/PhysRevB.93.155123. Green open access

[thumbnail of Buckeridge_PhysRevB.93.155123.pdf]
Preview
Text
Buckeridge_PhysRevB.93.155123.pdf

Download (2MB) | Preview

Abstract

Complex perovskite oxides are promising materials for cathode layers in solid oxide fuel cells. Such materials have intricate electronic, magnetic, and crystalline structures that prove challenging to model accurately. We analyze a wide range of standard density functional theory approaches to modeling a highly promising system, the perovskite LaCoO3, focusing on optimizing the Hubbard U parameter to treat the self-interaction of the B-site cation's d states, in order to determine the most appropriate method to study defect formation and the effect of spin on local structure. By calculating structural and electronic properties for different magnetic states we determine that U=4 eV for Co in LaCoO3 agrees best with available experiments. We demonstrate that the generalized gradient approximation (PBEsol+U) is most appropriate for studying structure versus spin state, while the local density approximation (LDA+U) is most appropriate for determining accurate energetics for defect properties.

Type: Article
Title: Efficient and accurate approach to modeling the microstructure and defect properties of LaCoO3
Open access status: An open access version is available from UCL Discovery
DOI: 10.1103/PhysRevB.93.155123
Publisher version: http://dx.doi.org/10.1103/PhysRevB.93.155123
Language: English
Additional information: Copyright © 2016 American Physical Society.
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1482081
Downloads since deposit
77Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item