期刊
PHYSICAL REVIEW LETTERS
卷 125, 期 13, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.125.136602
关键词
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资金
- Resnick Sustainability Institute at Caltech
- Korea Foundation for Advanced Studies
- National Science Foundation [DMR-1750613, ACI-1642443, DMR-1918455]
- Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231, DE-SC0004993]
First-principles calculations of e-ph interactions are becoming a pillar of electronic structure theory. However, the current approach is incomplete. The piezoelectric (PE) 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 e-ph interactions (obtained by interpolation) and the dipolelike Frolich 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 e-ph interaction due to dynamical quadrupolcs, and apply this framework to investigate e-ph interactions and the carrier mobility in the PE material wurtzite GaN. We show that the quadrupole contribution is essential to obtain accurate e-ph matrix elements for acoustic modes and to compute PE scattering. Our work resolves the outstanding problem of correctly computing e-ph interactions for acoustic modes from first principles, and enables studies of e-ph coupling and charge transport in PE materials.
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