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

doi:10.1021/acs.jpcc.1c00861

	Assessment of the Mass Factor for the Electron-Phonon Coupling in Solids
	Shang, Honghui 1; Zhao, Jin 2; Yang, Jinlong 3,4
	2021-03-25
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY C
ISSN	1932-7447
卷号	125 期号:11 页码:6479-6485
摘要	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.
DOI	10.1021/acs.jpcc.1c00861
收录类别	SCI
语种	英语
资助项目	National Natural Science Foundation of China[22003073] ; CARCH[4205] ; CARCH[4411]
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
WOS类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS记录号	WOS:000635441700053
出版者	AMER CHEMICAL SOC
引用统计	被引频次：8[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://119.78.100.204/handle/2XEOYT63/16700
专题	中国科学院计算技术研究所期刊论文_英文
通讯作者	Yang, Jinlong
作者单位	1.Chinese Acad Sci, Inst Comp Technol, State Key Lab Comp Architecture, Beijing 100190, Peoples R China 2.Univ Sci & Technol China, Dept Phys, Hefei 230026, Anhui, Peoples R China 3.Univ Sci & Technol China, Dept Chem Phys, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China 4.Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China
推荐引用方式 GB/T 7714	Shang, Honghui,Zhao, Jin,Yang, Jinlong. Assessment of the Mass Factor for the Electron-Phonon Coupling in Solids[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2021,125(11):6479-6485.
APA	Shang, Honghui,Zhao, Jin,&Yang, Jinlong.(2021).Assessment of the Mass Factor for the Electron-Phonon Coupling in Solids.JOURNAL OF PHYSICAL CHEMISTRY C,125(11),6479-6485.
MLA	Shang, Honghui,et al."Assessment of the Mass Factor for the Electron-Phonon Coupling in Solids".JOURNAL OF PHYSICAL CHEMISTRY C 125.11(2021):6479-6485.