Competition between structural distortion and magnetic moment formation in fullerene C$_{20}$

Details Competition between structural distortion and magnetic moment formation in fullerene C$_{20}$ Competition between structural distortion and magnetic moment formation in fullerene C$_{20}$

2009-05-18

arxiv.org/abs/0905.2951v1

J. Chem. Phys. 130, 184107 (2009)

Physics

Condensed Matter

Materials Science

4 figures, 1 table

Scientific paper

10.1063/1.3119485

We investigated the effect of on-site Coulomb interactions on the structural and magnetic ground state of the fullerene C$_{20}$ based on density-functional-theory calculations within the local density approximation plus on-site Coulomb corrections (LDA+$U$). The total energies of the high symmetry ($I_{h}$) and distorted ($D_{3d}$) structures of C$_{20}$ were calculated for different spin configurations. The ground state configurations were found to depend on the forms of exchange-correlation potentials and the on-site Coulomb interaction parameter $U$, reflecting the subtle nature of the competition between Jahn-Teller distortion and magnetic instability in fullerene C$_{20}$. While the non-magnetic state of the distorted $D_{3d}$ structure is robust for small $U$, a magnetic ground state of the undistorted $I_{h}$ structure emerges for $U$ larger than 4 eV when the LDA exchange-correlation potential is employed.

Affiliated with

Also associated with

No associations

Rating

Competition between structural distortion and magnetic moment formation in fullerene C$_{20}$ does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Competition between structural distortion and magnetic moment formation in fullerene C$_{20}$, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Competition between structural distortion and magnetic moment formation in fullerene C$_{20}$ will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-610305