期刊
PHYSICAL REVIEW LETTERS
卷 115, 期 17, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.115.176401
关键词
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资金
- Leverhulme Trust [RL-2012-001]
- UK Engineering and Physical Sciences Research Council [EP/J009857/1]
- Engineering and Physical Sciences Research Council [EP/J009857/1] Funding Source: researchfish
- EPSRC [EP/J009857/1] Funding Source: UKRI
We develop a method for calculating the electron-phonon vertex in polar semiconductors and insulators from first principles. The present formalism generalizes the Frohlich vertex to the case of anisotropic materials and multiple phonon branches, and can be used either as a postprocessing correction to standard electron-phonon calculations, or in conjunction with ab initio interpolation based on maximally localized Wannier functions. We demonstrate this formalism by investigating the electron-phonon interactions in anatase TiO2, and show that the polar vertex significantly reduces the electron lifetimes and enhances the anisotropy of the coupling. The present work enables ab initio calculations of carrier mobilities, lifetimes, mass enhancement, and pairing in polar materials.
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