First principles calculation to investigate the effect of Mn substitution on Cu site in CeCu(3−x)Mn(x)V(4)O(12) (x = 0, 1, 2 and 3) system

Structural, electronic, elastic and magnetic properties of CeCu(3−x)Mn(x)V(4)O(12) (x = 0, 1, 2 and 3) system have been carried out through DFT using GGA, GGA+U and HF potential. The investigation of structural optimization reveals that lattice parameters of the understudy system is reliable with th...

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Detalles Bibliográficos
Autores principales: Alharbi, F. F., Mehmood, Shahid, Ali, Zahid, Aman, Salma, Khosa, Rabia Yasmin, Kostishyn, Vladimir G., Trukhanov, Sergei V., Sayyed, M. I., Tishkevich, Daria I., Trukhanov, Alex V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10131034/
https://www.ncbi.nlm.nih.gov/pubmed/37123997
http://dx.doi.org/10.1039/d3ra00263b

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10131034/
https://www.ncbi.nlm.nih.gov/pubmed/37123997
http://dx.doi.org/10.1039/d3ra00263b

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