Assessment of the Mass Factor for the Electron–Phonon Coupling in Solids

• Published in: Journal of physical chemistry. C Vol. 125; no. 11; pp. 6479 - 6485
• Main Authors: Shang, Honghui, Zhao, Jin, Yang, Jinlong
• Format: Journal Article
• Language: English
• Published: American Chemical Society 25.03.2021
• Subjects: C: Physical Properties of Materials and Interfaces
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/acs.jpcc.1c00861

Electron–phonon (e–ph) interaction plays an important role in addressing the renormalization of the electronic structure properties. Even at 0 K, such e–ph renormalization still exists because of the zero-point motion of the nuclei, which is known as zero-point renormalization (ZPR). Cardona and Thewalt have found that, for monoatomic materials, the ZPR should be proportional to the inverse square root of the atomic mass. In order to thoughtfully examine the mass factor with the accurate all-electron first-principles approach, we calculate the ZPR of the electronic structure for 82 octet binary materials in both the zincblende and the rocksalt structures. We found that only considering the mass factor is not enough for the ZPR, especially for the investigated polar materials. Besides the mass factor, the lattice geometry, the electronic band structure properties, and the long-range polar corrections are also need to be considered.