Electron-phonon Interaction Using All-electron Numeric Atom-centered Orbitals
Speaker:Dr. SHANG Honghui
Fritz Haber Institute of the Max Planck Society, Berlin, Germany
Time:2018-10-24 10:00
Place:ROOM 9004, Hefei National Laboratory Building


  Electron-phonon (e-ph) interactions play an important role in condensed matter, since they inu- ence the properties and lifetimes of both the electron and the phonon quasi-particles. In addition, tuning e-ph offers great promise for material design at the nanoscale [1]. Although _rst-principles study of e-ph has been made for simple, prototypical materials over the last decade [2,3,4,5], ap- plying these methods for large and complex systems is challenging.
  In this talk, we will present the diverse strategies that we have pursued in recent years to over- come these limitations. First, we will present our real-space implementation of density-functional perturbation theory (DFPT) in the all-electron, numeric atomic orbitals based code FHI-aims [6], which enables us to study large and complex systems due to the computational efficiency of local- ized basis sets. Second, we will discuss how we systematically studied the e-ph in real material, such as ZnO, TiO2 and 82 binary materials in both the rocksalt (RS) and the zincblende (ZB) structure. We have extended the existing _nite-difference schemes such as phonopy [7] to inves- tigate the small/large polaron by using the hybrid functional [8]. Eventually, we will critically review the individual advantages and limitations of these techniques, discuss ongoing development efforts, and showcase possible future applications.
[1] A. Benyamini, A. Hamo, S. Viola Kusminskiy, F. von Oppen, S. Ilani, Nat. Phys. 10, 151 (2014)
[2] F. Giustino, S. G. Louie, and M. L. Cohen, Phys. Rev. Lett. 105, 265501 (2010).
[3] E. Cannuccia and A. Marini, Phys. Rev. Lett. 107, 255501 (2011).
[4] G. Antonius, S. Ponc_e, P. Boulanger, M. C^ot_e, and X. Gonze, Phys. Rev. Lett. 112, 215501 (2014).
[5] P. Rinke, A. Schleife, E. Kioupakis, A. Janotti, C. Rodl, F. Bechstedt, M. Scheffler, and C. G. Van de Walle, Phys. Rev. Lett. 108, 126404 (2012).
[6] V. Blum, R. Gehrke, F. Hanke, P. Havu, V. Havu, X. Ren, K. Reuter, and M. Scheffler, Comput. Phys. Commun. 180, 2175 (2009).
[7] A. Togo, F. Oba, and I. Tanaka, Phys. Rev. B 78, 134106 (2008).
[8] H. Sezen, H. Shang, F. Bebensee, C. Yang, M. Buchholz, A. Nefedov, S. Heissler, C. Carbogno, M. Scheffler, P. Rinke, and C. Woll, Nat. Commun. 6, 6901 (2015).

Organizer:Hefei National Laboratory for Physical Sciences at the Microscale

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