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Charge Compensation Mechanisms and Oxygen Vacancy Formations in LiNi(1/3)Co(1/3)Mn(1/3)O(2): First-Principles Calculations

[Image: see text] Charge compensation mechanisms in the delithiation processes of LiNi(1/3)Co(1/3)Mn(1/3)O(2) (NCM111) are compared in detail by the first-principles calculations with GGA and GGA+U methods under different U values reported in the literature. The calculations suggested that different...

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Detalles Bibliográficos
Autores principales:	Shi, Xiao-Hong, Wang, Ya-Ping, Cao, Xinrui, Wu, Shunqing, Hou, Zhufeng, Zhu, Zizhong
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9088901/ https://www.ncbi.nlm.nih.gov/pubmed/35557692 http://dx.doi.org/10.1021/acsomega.2c00375

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