Abstract
In the search for an all-carbon structure that is ferromagnetic at room temperature, Ovchinnikov et al. [J. Mol. Struct. THEOCHEM 251, 133 (1991); J. Mol. Struct. THEOCHEM 251, 141 (1991)] identified a possible candidate in a crystal with both and hybridization by means of ab initio calculations on its fragments. We have examined the structural and magnetic stability of this system in its crystalline form using hybrid density functional theory. It is found that the system is structurally unstable with respect to a previously discovered, spinless carbon polymorph. Also, the present periodic calculations show that the approach based on the examination of the magnetic properties of fragments is misleading when used to predict long-range electronic and spin interactions in this class of materials.
- Received 5 May 2009
DOI:https://doi.org/10.1103/PhysRevB.80.104415
©2009 American Physical Society