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1. Python program of interpolation: Potential energy variation of lithium ion conductive perovskite obtained by quantum chemical calculations.

Author

Onishi, Taku

Subjects
*LITHIUM ions, *POTENTIAL energy, *IONIC conductivity, *INTERPOLATION, *PEROVSKITE, *MOLECULAR orbitals
Abstract

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]

Published
2024
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