First-Principles Study on the Effect of Lithiation in Spinel Li<sub>x</sub>Mn<sub>2</sub>O<sub>4</sub> (0 ≤ x ≤ 1) Structure: Calibration of CASTEP and ONETEP Simulation Codes
Lithium–manganese–oxide (Li-Mn-O) spinel is among the promising and economically viable, high-energy density cathode materials for enhancing the performance of lithium-ion batteries. However, its commercialization is hindered by its poor cyclic performance. In computational modelling, pivotal in-dep...
Main Authors: | , , |
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Format: | Article |
Language: | English |
Published: |
MDPI AG
2022-08-01
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Series: | Materials |
Subjects: | |
Online Access: | https://www.mdpi.com/1996-1944/15/16/5678 |