First-principles GGA+U Study on Structural and Electronic Properties in LiMn0.5Ni0.5O2, LiMn0.5Co0.5O2 and LiCo0.5Ni0.5O2

The structural and electronic properties of lithium mixed transition metal oxides LiMn0.5Ni0.5O2, LiMn0.5Co0.5O2 and LiCo0.5Ni0.5O2 are studied by using first-principles calculations based on the density functional theory. Results show that the rhombohedral structure with R 3 m space group is the mo...

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Үндсэн зохиолчид:	B. Liu, B. Xu, M.S. Wu, C.Y. Ouyang
Формат:	Artigo
Хэл сонгох:	Inglês
Хэвлэсэн:	Elsevier 2016-01-01
Цуврал:	International Journal of Electrochemical Science
Нөхцлүүд:	First-principles Jahn-Teller effect Electronic structure Cathode material
Онлайн хандалт:	http://www.sciencedirect.com/science/article/pii/S145239812315855X
Шошгууд:	Шошго нэмэх Шошго байхгүй, Энэхүү баримтыг шошголох эхний хүн болох!