Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2005-04-29
Physics
Condensed Matter
Strongly Correlated Electrons
18 pages, 7 figures, Submitted to PRB
Scientific paper
10.1140/epjd/e2006-00038-x
The ground-state properties of C$_{20}$ fullerene clusters are determined in the framework of the Hubbard model by using lattice density-functional theory (LDFT) and scaling approximations to the interaction-energy functional. Results are given for the ground-state energy, kinetic and Coulomb energies, local magnetic moments, and charge-excitation gap, as a function of the Coulomb repulsion $U/t$ and for electron or hole doping $\delta$ close half-band filling ($|\delta| \le 1$). The role of electron correlations is analyzed by comparing the LDFT results with fully unrestricted Hartree-Fock (UHF) calculations which take into account possible noncollinear arrangements of the local spin-polarizations. The consequences of the spin-density-wave symmetry breaking, often found in UHF, and the implications of this study for more complex fullerene structures are discussed.
Lopez-Sandoval R.
Pastor G. M.
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