Python program of interpolation: Potential energy variation of lithium ion conductive perovskite obtained by quantum chemical calculations.
- Resource Type
- Article
- Authors
- Onishi, Taku
- Source
- AIP Conference Proceedings. 2024, Vol. 3030 Issue 1, p1-4. 4p.
- Subject
- *LITHIUM ions
*POTENTIAL energy
*IONIC conductivity
*INTERPOLATION
*PEROVSKITE
*MOLECULAR orbitals
- Language
- ISSN
- 0094-243X
In my previous study, molecular orbital calculations based on density functional theory were performed in order to investigate the potential energy variation for lithium ion conduction in La2/3-xLi3xTiO3 perovskite. It has been here considered to express a potential energy curve as a polynomial function. We have written a Python program for the interpolation. [ABSTRACT FROM AUTHOR]