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

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...

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Bibliographic Details
Main Authors:	Donald Hlungwani, Raesibe Sylvia Ledwaba, Phuti Esrom Ngoepe
Format:	Article
Language:	English
Published:	MDPI AG 2022-08-01
Series:	Materials
Subjects:	LiMn<sub>2</sub>O<sub>4</sub> density functional theory energy storage linear-scaling DFT lithium intercalation lithium-ion battery
Online Access:	https://www.mdpi.com/1996-1944/15/16/5678

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