2016/08/31 by Jin-Jian Zhou, Marco Bernardi · 2 citations
Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Boltzmann constant #Boltzmann equation #Charge carrier #Condensed matter physics #Electron #Electron mobility #Electronic and Structural Properties of Oxides #Materials science #Phonon #Phonon scattering #Physics #Polar #Quantum and electron transport phenomena #Quantum mechanics #Relaxation (psychology) #Scattering #Semiconductor #Thermal properties of materials #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.94.201201
published as Phys. Rev. B 94, 201201 (2016) · 6 pages, 5 figures, Updated to published version
openalex created_date 2016/09/16 · arxiv created 2016/11/28 · openalex publication_date 2016/11/28 · arxiv updated 2016/12/07 · openalex updated_date 2026/08/06
In polar semiconductors and oxides, the long-range nature of the electron-phonon (e\text\ensuremath-ph) interaction is a bottleneck to compute charge transport from first principles. Here, we develop an efficient ab initio scheme to compute and converge the e\text\ensuremath-ph relaxation times (RTs) and electron mobility in polar materials. We apply our approach to GaAs, where by using the Boltzmann equation with state-dependent RTs, we compute mobilities in excellent agreement with experiment at 250--500\phantom\rule0.28em0exK. The e\text\ensuremath-ph RTs and the phonon contributions to intravalley and intervalley e\text\ensuremath-ph scattering are also analyzed. Our work enables efficient ab initio computations of transport and carrier dynamics in polar materials.