Electron-phonon coupling strength from ab initio frozen-phonon approach
Date
2022-07-05
Authors
Sun, Yang
Zhang, Feng
Wang, Cai-Zhuang
Ho, Kai-Ming
Mazin, Igor I.
Antropov, Vladimir
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Iowa State University Digital Repository, Ames IA (United States)
Abstract
We propose a fast method for high-throughput screening of potential superconducting materials. The method is based on calculating metallic screening of zone-center phonon modes, which provides an accurate estimate for the electron-phonon coupling strength. This method is complementary to the recently proposed rigid muffin tin (RMT) method, which amounts to integrating the electron-phonon coupling over the entire Brillouin zone (as opposed to the zone center), but in a relatively inferior approximation. We illustrate the use of this method by applying it to MgB2, where the high-temperature superconductivity is known to be driven largely by the zone-center modes, and compare it to a sister compound AlB2. We further illustrate the usage of this descriptor by screening a large number of binary hydrides, for which accurate first-principle calculations of electron-phonon coupling have been recently published. Together with the RMT descriptor, this method opens a way to perform initial high-throughput screening in search of conventional superconductors via machine learning or data mining.
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IS-J 10868
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article
Comments
This article is published as Sun, Yang, Feng Zhang, Cai-Zhuang Wang, Kai-Ming Ho, Igor I. Mazin, and Vladimir Antropov. "Electron-phonon coupling strength from ab initio frozen-phonon approach." Physical Review Materials 6, no. 7 (2022): 074801.
DOI: 10.1103/PhysRevMaterials.6.074801.
Copyright 2022 American Physical Society.
Posted with permission.
DOE Contract Number(s): AC02-07CH11358; DMR-2132666; DMR-2132586.