Interstitial lithium doping in SrTiO3
File(s)
Published version
Author(s)
Kuganathan, Navaratnarajah
Chroneos, alexander
Baiutti, Federico
Morata, Alex
Tarancon, Albert
Type
Journal Article
Abstract
Strontium titanate (SrTiO3) has received much attention due to its wide range of potential applications including in electrochemical devices such as solid oxide fuel cells and capacitors. The stability and safety features of SrTiO3 led to the development of promising electrodes for Li-ion batteries. Here, we use density functional theory simulations to examine the incorporation of lithium from its gas-phase and bulk forms. The results show that a single Li atom is thermodynamically stable in bulk SrTiO3 with respect to its gas-phase and slightly unfavourable compared to its bulk. Multiple Li incorporation up to six is also considered and the incorporation is exoergic with respect to both gas-phase and bulk forms. Charge analysis confirmed the presence of Li+ ions in the lattice. Li incorporation turns the insulating nature of SrTiO3 into metallic and non-magnetic into magnetic. Lithium incorporation facilitates the formation of Sr, Ti and O vacancies. The loss of Li2O is exoergic suggesting that oxygen vacancy mediated-self diffusion will be promoted.
Date Issued
2021-07-26
Date Acceptance
2021-06-30
Citation
AIP Advances, 2021, 11 (7), pp.1-7
ISSN
2158-3226
Publisher
American Institute of Physics
Start Page
1
End Page
7
Journal / Book Title
AIP Advances
Volume
11
Issue
7
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/). https://doi.org/10.1063/5.0059306
(http://creativecommons.org/licenses/by/4.0/). https://doi.org/10.1063/5.0059306
License URL
Identifier
https://aip.scitation.org/doi/10.1063/5.0059306
Subjects
Science & Technology
Technology
Physical Sciences
Nanoscience & Nanotechnology
Materials Science, Multidisciplinary
Physics, Applied
Science & Technology - Other Topics
Materials Science
Physics
ANODE MATERIAL
EFFICIENT
ENERGY
OXIDE
0205 Optical Physics
0206 Quantum Physics
0906 Electrical and Electronic Engineering
Publication Status
Published
Date Publish Online
2021-07-26