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Chemical Physics Letters

Electronic and spin dynamics in one-dimensional chains studied by path-integral quantum Monte Carlo simulations

Luis Utrera, Joachim Schulte, Michael C. Böhm

Published Apr 1, 1992• 7 citations
Publisher
DOI
10.1016/0009-2614(92)85304-s

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The specific heat C of the one-dimensional half-filled Hubbard model is studied by Feynman path-integral quantum Monte Carlo simulations as a function of temperature (T). The strength of the electronic correlations is modified by a variable intramolecular two-electron repulsion U. For weak correlations, C shows a single maximum. For intermediate correlations C has two maxima in the T interval studied. For strong correlations only one maximum and one minimum in C are found in the T interval considered. The influence of spin and electronic excitations on the T dependence of C are discussed. The C data are correlated with calculated probabilities of single occupancy, electronic charge fluctuations, and the electronic chemical potential. \textcopyright{} 1996 The American Physical Society.

Physical review. B, Condensed matter•Jun 15, 1996•20 citations
Abstract Feynman path‐integral quantum Monte‐Carlo (QMC) simulations are employed to investigate the ground‐state properties of the one‐dimensional Hubbard chain in the presence of attractive intersite interactions V. With increasing magnitude of the V elements the formation of domain structures causing a violation of the translational symmetry within the ID chain is observed. Domain structures differ from on‐site charge density wave (CDW) configurations in so far as their charge distribution shows random behaviour. The on‐site CDW is highly ordered. It is suggested that condensation transitions are position‐space concomitants of superconducting configurations of the ID chain. The formation of symmetry‐breaking domains is attenuated in ID chains with an average electron density 〈n〉 of 1.0. The dynamics of the electronic and spin degrees of freedom is studied by the fluctuations of the electronic charges 〈(Δn2)〉 and the local magnetic moments 〈(Δs2)〉.
The specific heat C of the one-dimensional half-filled Hubbard model is studied by Feynman path-integral quantum Monte Carlo simulations as a function of temperature (T). The strength of the electronic correlations is modified by a variable intramolecular two-electron repulsion U. For weak correlations, C shows a single maximum. For intermediate correlations C has two maxima in the T interval studied. For strong correlations only one maximum and one minimum in C are found in the T interval considered. The influence of spin and electronic excitations on the T dependence of C are discussed. The C data are correlated with calculated probabilities of single occupancy, electronic charge fluctuations, and the electronic chemical potential. \textcopyright{} 1996 The American Physical Society.