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Stability of the high-spin ground state in the Peierls-extended Hubbard model (2001)

Huang, Zhongbing ; Lin, Hai-Qing

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 114 (2001), S. 3284-3292

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: Based on the Peierls-extended Hubbard model and breaking the alternative symmetry, we examine the stability of the high-spin ground state on a π-conjugated hydrocarbon chain with respect to the intersite Coulomb interaction and dimerization of the backbone. We find that the ground state switches from a low-spin to a high-spin state only when the on-site Coulomb interaction approaches a critical value. When increasing the intersite Coulomb interaction or dimerization, the ground state switches from a high-spin to a low-spin state. © 2001 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.1342237

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