Unusual onset of p-element magnetization in a two dimensional structure

Samir F. Matar (1)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux

Based on density functional theory electronic and magnetic structure characterizations an unusual onset of spin polarization of p states is demonstrated leading to a stable ferromagnetic order within a carbon layered honeycomb-like compound. Specifically structural relaxation of formerly studied C2N in 3D network and devised here in 2D layered AlB2-type derived structure shows that the resulting ordered compound maintains the hexagonal crystal symmetry with an exceptionally large c/a ratio leading to strong localization of N states along c and letting magnetization develop within N-pz orbitals with 1.1 μB per formula unit. Anisotropic antibonding interactions between C and N layers allow interpreting the results. The compound is energetically characterized in ferromagnetic ground state versus less stable anti-ferromagnetic order.

Mots clés: Magnetism; p-elements; 2D structure; ELF; DFT

Domaines: Matériaux

Samir F. Matar. Unusual onset of p-element magnetization in a two dimensional structure. Solid State Sciences, 2016, 60, pp.55-58. ⟨10.1016/j.solidstatesciences.2016.07.008⟩. ⟨hal-01359627⟩