Defect and dopant properties in CaMnO3
File(s)
Published version
Author(s)
Kuganathan, Navaratnarajah
Alexander, Chroneos
Type
Journal Article
Abstract
CaMnO3-based ceramics have been the subject of considerable research due to their potential application in solid oxide fuel cells, thermoelectric generators, and catalysis. The computational modeling technique based on the classical pair-wise potentials has allowed atomic-scale insights into the defect chemistry, diffusion of Ca2+ and O2− ions, and solution of various dopants in this material. The Ca/Mn anti-site was found to be the most favorable intrinsic defect suggesting disorder, which would be sensitive to synthesis conditions. The second most favorable disorder in CaMnO3 involves loss of CaO, resulting in calcium and oxygen vacancies, which in turn can promote vacancy mediated self-diffusion. The activation energy for oxygen migration (1.25 eV) is much lower than that for calcium (4.42 eV). Favorable isovalent dopants on the Ca and Mn sites were found to be Fe2+ and Ge4+, respectively. The formation of O vacancies can be facilitated by doping of single dopants Fe2+ and Al3+ on the Mn site. Dual dopants Ni–Fe and Al–Ga on the Mn site can also facilitate the introduction of oxygen vacancies required for the vacancy assisted oxygen diffusion.
Date Issued
2021-05-03
Date Acceptance
2021-04-20
Citation
AIP Advances, 2021, 11 (5), pp.1-8
ISSN
2158-3226
Publisher
American Institute of Physics
Start Page
1
End Page
8
Journal / Book Title
AIP Advances
Volume
11
Issue
5
Copyright Statement
© 2021 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license
(http://creativecommons.org/licenses/by/4.0/).
(http://creativecommons.org/licenses/by/4.0/).
License URL
Identifier
https://aip.scitation.org/doi/10.1063/5.0048401
Subjects
Science & Technology
Technology
Physical Sciences
Nanoscience & Nanotechnology
Materials Science, Multidisciplinary
Physics, Applied
Science & Technology - Other Topics
Materials Science
Physics
THERMOELECTRIC PROPERTIES
LITHIUM TRANSPORT
PEROVSKITE OXIDES
CRYSTAL-STRUCTURE
SELF-DIFFUSION
INSIGHTS
PERFORMANCE
CHEMISTRY
EFFICIENT
PROGRAM
0205 Optical Physics
0206 Quantum Physics
0906 Electrical and Electronic Engineering
Publication Status
Published
Date Publish Online
2021-05-03