First-principles calculations of $$\textit{e}$$-ph interactions are becoming a pillar of electronic structure theory. However, the current approach is incomplete. The piezoelectric (PE) $$\textit{e}$$-ph interaction, a long-range scattering mechanism due to acoustic phonons in noncentrosymmetric polar materials, is not accurately described at present. Current calculations include short-range $$\textit{e}$$-ph interactions (obtained by interpolation) and the dipolelike Frölich long-range coupling in polar materials, but lack important quadrupole effects for acoustic modes and PE materials. Here we derive and compute the long-range $$\textit{e}$$-ph interaction due to dynamical quadrupoles, and apply this framework to investigate $$\textit{e}$$-ph interactions and the carrier mobility in the PE material wurtzite GaN. In this work, we show that the quadrupole contribution is essential to obtain accurate $$\textit{e}$$-ph matrix elements for acoustic modes and to compute PE scattering. Our work resolves the outstanding problem of correctly computing $$\textit{e}$$-ph interactions for acoustic modes from first principles, and enables studies of $$\textit{e}$$-ph coupling and charge transport in PE materials.
Jhalani, Vatsal A., et al. "Piezoelectric Electron-Phonon Interaction from <em>Ab Initio</em> Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN." Physical Review Letters, vol. 125, no. 13, Sep. 2020. https://doi.org/10.1103/physrevlett.125.136602
Jhalani, Vatsal A., Zhou, Jin-Jian, Park, Jinsoo, Dreyer, Cyrus E., & Bernardi, Marco (2020). Piezoelectric Electron-Phonon Interaction from <em>Ab Initio</em> Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN. Physical Review Letters, 125(13). https://doi.org/10.1103/physrevlett.125.136602
Jhalani, Vatsal A., Zhou, Jin-Jian, Park, Jinsoo, et al., "Piezoelectric Electron-Phonon Interaction from <em>Ab Initio</em> Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN," Physical Review Letters 125, no. 13 (2020), https://doi.org/10.1103/physrevlett.125.136602
@article{osti_1801645,
author = {Jhalani, Vatsal A. and Zhou, Jin-Jian and Park, Jinsoo and Dreyer, Cyrus E. and Bernardi, Marco},
title = {Piezoelectric Electron-Phonon Interaction from <em>Ab Initio</em> Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN},
annote = {First-principles calculations of $\textit{e}$-ph interactions are becoming a pillar of electronic structure theory. However, the current approach is incomplete. The piezoelectric (PE) $\textit{e}$-ph interaction, a long-range scattering mechanism due to acoustic phonons in noncentrosymmetric polar materials, is not accurately described at present. Current calculations include short-range $\textit{e}$-ph interactions (obtained by interpolation) and the dipolelike Frölich long-range coupling in polar materials, but lack important quadrupole effects for acoustic modes and PE materials. Here we derive and compute the long-range $\textit{e}$-ph interaction due to dynamical quadrupoles, and apply this framework to investigate $\textit{e}$-ph interactions and the carrier mobility in the PE material wurtzite GaN. In this work, we show that the quadrupole contribution is essential to obtain accurate $\textit{e}$-ph matrix elements for acoustic modes and to compute PE scattering. Our work resolves the outstanding problem of correctly computing $\textit{e}$-ph interactions for acoustic modes from first principles, and enables studies of $\textit{e}$-ph coupling and charge transport in PE materials.},
doi = {10.1103/physrevlett.125.136602},
url = {https://www.osti.gov/biblio/1801645},
journal = {Physical Review Letters},
issn = {ISSN 0031-9007},
number = {13},
volume = {125},
place = {United States},
publisher = {American Physical Society (APS)},
year = {2020},
month = {09}}
California Institute of Technology (CalTech), Pasadena, CA (United States); Univ. of California, Oakland, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE Office of Science (SC); Korea Foundation for Advanced Studies; National Science Foundation (NSF)
2016 Compound Semiconductor Week (CSW) [Includes 28th International Conference on Indium Phosphide & Related Materials (IPRM) & 43rd International Symposium on Compound Semiconductors (ISCS)]https://doi.org/10.1109/ICIPRM.2016.7528835