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Chemical Physics Letters

On-site charge-density wave formation in one-dimensional chains investigated by Feynman path-integral quantum Monte Carlo calculations

Michael C. Böhm, Joachim Schulte, Luis Utrera

Published Jan 1, 1993• 3 citations
Publisher
DOI
10.1016/0009-2614(93)85347-q

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The Feynman path-integral quantum Monte Carlo (PI QMC) approach has been employed to study the specific heat C of the one-dimensional (1D) half-filled Hubbard chain as a function of temperature. For not too strong many-body interactions C exhibits a single maximum only. With increasing correlation strength the C curve shows an intermediate minimum separating a sharp low-temperature maximum and a broad high-temperature profile. The first peak is caused by spin excitations and the high-temperature values of C are determined by charge degrees of freedom. The contribution of both quantities to the net specific heat curve has been quantified in the present theoretical setup. The specific heat data are interpreted with the aid of calculated charge fluctuations, probabilities Pi(n) to find n = 2, 1, 0 electrons at the respective lattice sites, a spin density wave (SDW) order parameter and the electronic chemical potential μ.