Chiappe, Guillermo, Louis, Enrique, Vergés Brotons, José Antonio
Size-scaling behaviour of the electronic polarizability of one-dimensional interacting systems
Journal of Physics: Condensed Matter. 2018, 30: 175603. doi:10.1088/1361-648X/aab85d
URI: http://hdl.handle.net/10045/75008
DOI: 10.1088/1361-648X/aab85d
ISSN: 0953-8984 (Print)
Abstract:
Electronic polarizability of finite chains is accurately calculated from the total energy variation of the system produced by small but finite static electric fields applied along the chain direction. Normalized polarizability, that is, polarizability divided by chain length, diverges as the second power of length for metallic systems but approaches a constant value for insulating systems. This behaviour provides a very convenient way to characterize the wave-function malleability of finite systems as it avoids the need of attaching infinite contacts to the chain ends. Hubbard model calculations at half filling show that the method works for a small U = 1 interaction value that corresponds to a really small spectral gap of 0.005 (hopping t = −1 is assumed). Once successfully checked, the method has been applied to the long-range hopping model of Gebhard and Ruckenstein showing 1/r hopping decay (Gebhard and Ruckenstein 1992 Phys. Rev. Lett. 68 244; Gebhard et al 1994 Phys. Rev. B 49 10926). Metallicity for U values below the reported metal-insulator transition is obtained but the surprise comes for U values larger than the critical one (when a gap appears in the spectral density of states) because a steady increase of the normalized polarizability with size is obtained. This critical size-scaling behaviour can be understood as corresponding to a molecule which polarizability is unbounded. We have checked that a real transfer of charge from one chain end to the opposite occurs as a response to very small electric fields in spite of the existence of a large gap of the order of U for one-particle excitations. Finally, ab initio quantum chemistry calculations of realistic poly-acetylene chains prove that the occurrence of such critical behaviour in real systems is unlikely.
Keywords:Polarizability, Metal-insulator transition, Charge gap, Hubbard model, Long-range hopping model, Poly-acetylene
IOP Publishing
info:eu-repo/semantics/article