2005/04/29 by R. López‐Sandoval, R. Lopez-Sandoval, G. M. Pastor · 3 citations
Chemistry · Materials Science · Physics and Astronomy · #Atomic physics #Band gap #Boron and Carbon Nanomaterials Research #Cluster (spacecraft) #Condensed matter physics #Coulomb #Density functional theory #Electron #Excitation #Fullerene #Fullerene Chemistry and Applications #Graphene research and applications #Ground state #Hubbard model #Kinetic energy #Physics #Quantum mechanics #Superconductivity #Wave function #cond-mat.str-el
paper · pdf · doi:10.1140/epjd/e2006-00038-x
published in The European Physical Journal D 38(3), 507-514 (Springer Science+Business Media) · 18 pages, 7 figures, Submitted to PRB
arxiv created 2005/04/29 · openalex publication_date 2006/02/20 · arxiv updated 2009/12/01 · openalex created_date 2022/10/01 · openalex updated_date 2026/08/05
The ground-state properties of C20 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 δ close half-band filling (|δ| ≤ 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.