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Variational energy band theory for polarons : mapping polaron structure with the Merrifield method

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Variational energy band theory for polarons : mapping polaron structure with the Merrifield method

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dc.contributor.author Zhao, Yang
dc.contributor.author Brown, David W.
dc.contributor.author Lindenberg, Katja
dc.date.accessioned 2011-03-03T06:01:06Z
dc.date.available 2011-03-03T06:01:06Z
dc.date.copyright 1997
dc.date.issued 2011-03-03T06:01:06Z
dc.identifier.citation Zhao, Y., Brown, D. W., & Lindenberg, K. (1997). Variational energy band theory for polarons: mapping polaron structure with the Merrifield method. Journal of chemical physics, 106(13), 5622-5630.
dc.identifier.uri http://hdl.handle.net/10220/6731
dc.description.abstract In this paper we revisit from a contemporary perspective a classic problem of polaron theory following the variational approach originally taken by Merrifield. Polaron structure is represented by a variational surface giving the optimal values of the complete set of phonon amplitudes for every value of the joint exciton–phonon crystal momentum κ. Quantities such as complete ground state energy bands (all κ) and effective masses (κ=0) are obtained. The parameter space of the problem is mapped, with careful attention given to the self-trapping transition. Through this examination of the complete parameter space at all κ, it is found that the common notion of a sharp self-trapping phenomenon associated with κ=0 is a limiting aspect of a more general finite-κ phenomenon. The idea of polaron Wannier states is addressed briefly, and the properties of such states tied to characteristics of the polaron energy band. The successes and failures of the Merrifield method are assessed.
dc.format.extent 9 p.
dc.language.iso en
dc.relation.ispartofseries Journal of chemical physics
dc.rights © 1997 AIP. This paper was published in 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: [Doi: http://dx.doi.org/10.1063/1.473598]. 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.
dc.subject DRNTU::Science::Physics::Atomic physics::Solid state physics.
dc.title Variational energy band theory for polarons : mapping polaron structure with the Merrifield method
dc.type Journal Article
dc.contributor.school School of Materials Science and Engineering
dc.identifier.doi http://dx.doi.org/10.1063/1.473598
dc.description.version Published version

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