Abstract
We investigate the effect of on-site Coulomb interactions on the structural and magnetic ground state of C20 fullerene based on density-functional-theory calculations within the local density approximation (LDA) plus on-site Coulomb corrections (LDA+U). The total energies of the high symmetry (Ih) and the distorted (D3d) structures of C20 are calculated for different spin configurations. The ground state configurations are 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 the C20 fullerene. While the nonmagnetic state of the distorted D3d structure is robust for small U, a magnetic ground state of the undistorted Ih structure emerges for U larger than 4 eV when the LDA exchange-correlation potential is employed.
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