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Calculating electron-phonon coupling matrix: Theory introduction, code development and preliminary application

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Abstract

Electron-phonon coupling (EPC) in bulk materials is an important effect in multifarious physical and chemical phenomena. It is the key to explaining the mechanisms for superconductivity, electronic transport, etc. The EPC matrix describes the coupling of the electronic eigenstates of the studied system under the perturbation of phonons. Although the EPC matrix is closely relevant to many fundamental physicochemical properties, it remains a challenge to calculate the EPC matrix precisely due to the high computational cost. In recent years, Giustino et al. developed the EPW method on open-source ab-initio software Quantum Espresso, which uses Wannier functions (WFs) to calculate EPC matrix. However, due to the limitation of their implementation, it is not possible yet to calculate the EPC matrix under some important computational conditions, e.g., for DFT+U and HSE calculation. Given the importance of these computational conditions (e.g., for transition metal oxides), we have developed our own implementation of EPC matrix calculation based on the domestic ab-initio software PWmat. Our code allows the DFT+U and HSE correction, so we can get a more accurate EPC matrix in the related problems. In this article, we will first review the formulae and elucidate how to calculate the EPC matrix by constructing WFs. Then we will introduce our code along with its workflow on PWmat and present our test results of two classical semiconductor systems AlAs and Si, showing consistency with EPW. Next, the EPC matrix of LiCoO2, a classical cathode material for lithium-ion batteries, is calculated using different exchange correlation (XC) functionals including LDA, PBE, DFT+U and HSE. A comparison is provided for the related EPC matrix. It shows there could be a significant difference for the EPC matrix elements due to the use of different XC functionals. Our implementation thus opens the way for fast calculation of EPC for the important class of materials, like the transition metal oxides.

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Authors and Affiliations

  1. School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen, 518055, China

    YaoKun Ye, MouYi Weng, WenTao Zhang, WeiCheng Lin, TaoWen Chen, Feng Pan & JiaXin Zheng

  2. Institute of Semiconductors, Chinese Academy of Sciences, Beijing, 100083, China

    Lin-Wang Wang

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  1. YaoKun Ye
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  2. MouYi Weng
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  6. Feng Pan
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  7. JiaXin Zheng
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Corresponding authors

Correspondence to Feng Pan, JiaXin Zheng or Lin-Wang Wang.

Additional information

This work was supported by the starting fund of Peking University Shenzhen Graduate School, Fujian Science & Technology Innovation Laboratory for Energy Devices of China (Grant No. 1C-LAB), the Chemistry and Chemical Engineering Guangdong Laboratory (Grant No. 1922018), the Soft Science Research Project of Guangdong Province (Grant No. 2017B030301013), and the Major Science and Technology Infrastructure Project of Material Genome Big-Science Facilities Platform supported by Municipal Development and Reform Commission of Shenzhen. The authors would like to thank Dr. Samuel Poncé from École Polytechnique Fédérale de Lausanne (EPFL) and Dr. Hyungjun Lee from University of Texas at Austin for their kindly help with some details about understanding EPW code.

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The supporting information is available online at https://tech.scichina.com and https://link.springer.com. The supporting materials are published as submitted, without typesetting or editing. The responsibility for scientific accuracy and content remains entirely with the authors.

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Ye, Y., Weng, M., Zhang, W. et al. Calculating electron-phonon coupling matrix: Theory introduction, code development and preliminary application. Sci. China Technol. Sci. 66, 204–214 (2023). https://doi.org/10.1007/s11431-022-2113-y

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  • DOI: https://doi.org/10.1007/s11431-022-2113-y

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