Dresden 2020 – scientific programme
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DS: Fachverband Dünne Schichten
DS 5: Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interactions I (joint session O/CPP/DS/HL)
DS 5.2: Talk
Monday, March 16, 2020, 11:00–11:15, GER 38
A generalized first-principles formalism for the electron-phonon renormalization of electronic energy eigenvalues — •Jae-Mo Lihm1,2,3 and Cheol-Hwan Park1,2,3 — 1Department of Physics and Astronomy, Seoul National University, Seoul 08826, Korea — 2Center for Correlated Electron Systems, Institute for Basic Science, Seoul 08826, Korea — 3Center for Theoretical Physics, Seoul National University, Seoul 08826, Korea
The interaction between electrons and phonons induce a temperature-dependent renormalization of electronic energy eigenvalues [1]. The perturbative theory of Allen, Heine, and Cardona (AHC) [2] enables an efficient first-principles calculation of the renormalized electronic eigenenergies. The temperature dependence of the electronic bandgap, optical responses, and topological properties of real materials have been investigated within the AHC formalism. In this study, we generalize the AHC formalism [3] so that it could be applied to a broader class of materials. We demonstrate our formalism by calculating the temperature-dependent electronic energy eigenvalues of representative materials.
[1] F. Giustino, Rev. Mod. Phys. 89, 015003 (2017)
[2] P. B. Allen and V. Heine, J. Phys. C 9, 2305 (1976); P. B. Allen and M. Cardona, Phys. Rev. B 24, 7479 (1981); 27, 4760 (1983).
[3] J.-M. Lihm and C.-H. Park, unpublished.