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Study of polaron properties using the momentum average approximation Goodvin, Glen L.

Abstract

In this work we present a highly efficient and accurate analytical approximation for the Green's function of a polaron: the momentum average (MA) approximation. It is obtained by summing all of the self-energy diagrams, but with each diagram averaged over the momenta of its free propagators. The result becomes exact for both zero bandwidth and for zero electron-phonon coupling, and is accurate everywhere in the parameter space. The approximation is first used to investigate the Holstein model. A detailed analysis of its accuracy is provided through diagrammatics and spectral weight sum rules. It is shown that the resulting Green's function satisfies exactly the first six spectral weight sum rules, and all higher order sum rules are satisfied with great accuracy. Comparison with numerical data also confirms this accuracy. We then show how to improve the MA approximation by systematically improving the accuracy of the self-energy diagrams in such a way that they can still all be summed efficiently. This allows us to fix some of the problems of the zeroth-order MA approximation. The quantitative agreement with numerical data is also improved. Next, we generalize the MA approximation to study the properties of models with momentum-dependent electron-phonon coupling, and then show that further improvements can be obtained based on variational considerations, using the 1D breathing-mode Hamiltonian as a specific example. For example, by using this variational MA, we obtain ground state energies within at most 0.3% error of the numerical data. Finally, we study the effects of a nearby surface on the spectral weight of a Holstein polaron. The broken translational symmetry is accounted for without any additional approximations, and the resulting inhomogeneous MA approximation continues to be accurate for all coupling strengths. We show that the surface changes properties significantly, with bulk values being recovered only very far away from it. We find that the electron-phonon coupling gives rise to an additional surface potential which is responsible for binding surface states even when they are not normally expected. These results demonstrate that interpretation in terms of bulk properties of spectroscopic data sensitive only to a few surface layers is not straightforward.

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Attribution-NonCommercial-NoDerivatives 4.0 International

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