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

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dc.creatorHan, Myung Joon
dc.creatorKim, Gunn
dc.creatorLee, Jae Il
dc.creatorYu, Jaejun
dc.date2009-05-18
dc.date.accessioned2026-07-07T13:16:05Z
dc.date.available2026-07-07T13:16:05Z
dc.descriptionWe 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.
dc.description4 figures, 1 table
dc.identifierhttps://arxiv.org/abs/0905.2951
dc.identifierhttp://arxiv.org/abs/0905.2951
dc.identifierJ. Chem. Phys. 130, 184107 (2009)
dc.identifierdoi:10.1063/1.3119485
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/230676
dc.subjectMaterials Science
dc.titleCompetition between structural distortion and magnetic moment formation in fullerene C$_{20}$
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