dc.contributor.authorZhang, Yuyu
dc.contributor.authorDuan, Liwei
dc.contributor.authorChen, Qing-Hu
dc.contributor.authorZhao, Yang
dc.identifier.citationZhang, Y., Duan, L., Chen, Q., & Zhao, Y. (2012). Polaronic discontinuities induced by off-diagonal coupling. The Journal of Chemical Physics, 137(3), 034108-.en_US
dc.description.abstractIn this paper, we study a form of the Holstein molecular crystal model in which the influence of lattice vibrations on the transfers of electronic excitations between neighboring sites (off-diagonal coupling) is taken into account. Using the Toyozawa Ansatz and the Lanczos algorithm, the Holstein Hamiltonian with two types of off-diagonal coupling is studied focusing on a number of analyticity issues in the ground state. For finite-sized lattices and antisymmetric coupling, a sequence of discontinuities are found in the polaron energy dispersion, the size of the ground-state phonon cloud, and the linearized von Neumann entropy used to quantify the quantum entanglement between the exciton and the phonons in the ground state. Such behavior is accompanied by a shift of the ground-state crystal momentum from zero to nonzero values as the coupling strength is increased. In the thermodynamic limit, all discontinuities associated with antisymmetric coupling vanish except the one corresponding to the initial departure of the ground-state wavevector from the Brillouin zone center. For the case of symmetric off-diagonal coupling, a smooth crossover is found to exist in all parameters regimes.en_US
dc.relation.ispartofseriesThe Journal of Chemical Physicsen_US
dc.rights© 2012 American Institute of Physics. This paper was published in The Journal of Chemical Physics and is made available as an electronic reprint (preprint) with permission of American Institute of Physics. The paper can be found at the following official DOI: [http://dx.doi.org/10.1063/1.4733986]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law.en_US
dc.titlePolaronic discontinuities induced by off-diagonal couplingen_US
dc.typeJournal Article
dc.contributor.schoolSchool of Materials Science and Engineeringen_US
dc.description.versionPublished versionen_US

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