Unusual onset of p-element magnetization in a two dimensional structure
Idioma
en
Article de revue
Este ítem está publicado en
Solid State Sciences. 2016, vol. 60, p. 55-58
Elsevier
Resumen en inglés
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 ...Leer más >
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.< Leer menos
Palabras clave en inglés
Magnetism
p-elements
2D structure
ELF
DFT
Orígen
Importado de HalCentros de investigación