Image: Coupling of lattice vibrations to electronic states of defects influences in radiative and nonradiative transitions. First principles calculations can predict the rates for such transitions.


The coupling between the electrons and the lattice in materials plays a key role in may physical processes/properties such as the dependence of the band structure on temperature, phonon-mediated indirect absorption, BCS superconductivity, and electron transport. We are interested in exploring electron-phonon coupling in the some novel contexts, such as how it mediates nonradiative transitions at defects and how gradient perturbations can be treated as the response to long-wavelength phonons.

Related publications:

Cyrus E. Dreyer, Massimiliano Stengel, David Vanderbilt,
Current-density implementation for calculating flexoelectric coefficients,
Phys. Rev. B 98, 075153 (2018), Editor’s Suggestion, arXiv:1802.06390

Bartomeu Monserrat, Cyrus E. Dreyer, Karin M. Rabe,
Phonon-assisted optical absorption in BaSnO3 from first principles,
Phys. Rev. B 97, 104310 (2018), arXiv:1709.09196


David Vanderbilt, Rutgers University

Karin M. Rabe, Rutgers University

Massimiliano Stengel, ICREA and ICMAB-CSIC

Bartomeu Monserrat Cambridge University