TY - EJOUR
PY - 2023
DA - November
TI - Peculiar magnetic properties of NC6 and NC12 layered compounds from first principles
T2 - Journal of Theoretical and Applied Physics
VL - 12
L1 - https://oiccpress.com/journal-of-theoretical-and-applied-physics/article/peculiar-magnetic-properties-of-nc6-and-nc12-layered-compounds-from-first-principles/
DO - 10.1007/s40094-018-0297-9
N2 - AbstractIn the context of characterizing nitrogen-poor carbonitrides for different applications, identification of an unusual onset of spin polarization of N(p) states has been shown. A full saturation up to 3 μB is demonstrated in extended two-dimensional carbon networks of NC6 and NC12 hexagonal structures refined based on density functional theory calculations. From establishing the energy–volume equations of states in both compounds assuming spin-degenerate (non-spin-polarized) and spin-polarized configurations, the ground state is identified as ferromagnetic. The variation of magnetization with volume points to strongly ferromagnetic behavior.
IS - 3
PB - OICC Press
KW - DFT, 2D carbon structure, ELF, Magnetism 
EN -