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X-ray absorption near edge structure simulation of LiNi(0.5)Co(0.2)Mn(0.3)O(2)via first-principles calculation

Simulation of Ni K-edge X-ray absorption near edge structure (XANES) spectra in LiNi(0.5)Co(0.2)Mn(0.3)O(2) (NCM523) was performed. The structure of NCM523 was optimized by first-principles calculation based on density functional theory and XANES spectrum simulation via the finite difference method....

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Detalles Bibliográficos
Autores principales:	Ohnuma, Toshiharu, Kobayashi, Takeshi
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	The Royal Society of Chemistry 2019
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9074689/ https://www.ncbi.nlm.nih.gov/pubmed/35528096 http://dx.doi.org/10.1039/c9ra03606g

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