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Grechnev G. E. Electronic structure and magnetic properties of graphite intercalated with 3d-metals [Електронний ресурс] / G. E. Grechnev, A. A. Lyogenkaya, Yu. A. Kolesnichenko, Yu. I. Prylutskyy, R. Hayn // Физика низких температур. - 2014. - Т. 40, № 5. - С. 580-584. - Режим доступу: http://nbuv.gov.ua/UJRN/PhNT_2014_40_5_10 Electronic structure and magnetic properties of graphite-based systems with intercalated 3d-transition metal atoms (V, Cr, Mn, Fe, Co, Ni) were calculated ab initio using the density functional theory. The presence of different magnetic states depending on the type of inserted M atoms is revealed for hexagonal P6/mmm and P63/mmc crystall structures. The values of magnetic moments appeared to be governed by the p - d hybridization, and by variations of exchange interactions with intercalation. The results of calculations clearly indicate itinerancy of the 3d-electrons of inserted M atoms.
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