Structure and magnetism of disordered carbon
arXiv:1303.0147 · doi:10.1088/0953-8984/25/25/255301
Abstract
Motivated by the observation of ferromagnetism in carbon foams, a massive search for (meta)stable disorder structures of elemental carbon is performed by a generate and test approach. We use the Density Functional based program SIESTA to optimize the structures and calculate the electronic spectra and spin densities. About 1% of the 24000 optimized structures presents magnetic moments, a necessary but not sufficient condition for intrinsic magnetic order. We analyze the results using elements of graph theory. Although the relation between structure and the occurrence of magnetic moments is not yet fully clarified, we give some minimal requirements for this possibility, such as the existence of three-fold coordinated atoms surrounded by four-fold coordinated atoms. We discuss in detail the most promising structures.
14 pages, 11 figures
References in corpus (14)
- Electric Field Effect in Atomically Thin Carbon Films
- Emergence of magnetism in graphene materials and nanostructures
- Spin-half paramagnetism in graphene induced by point defects
- Induced Magnetic Ordering by Proton Irradiation in Graphite
- Self-passivating edge reconstructions of graphene
- Magnetic Correlations at Graphene Edges
- Room-temperature ferromagnetism in graphite driven by 2D networks of point defects
- -Electron Ferromagnetism in Metal Free Carbon Probed by Soft X-Ray Dichroism
- Tuning the gap in bilyaer graphene using chemical functionalization: DFT calculations
- High-temperature ferromagnetism of electrons in narrow impurity bands: Application to CaB
- Dangling bonds and magnetism of grain boundaries in graphene
- Revealing common artifacts due to ferromagnetic inclusions in highly-oriented pyrolytic graphite
- Nonlinear magnetization of graphene
- Electronic, Magnetic and Transport Properties of Graphene Ribbons Terminated by Nanotubes