Electron-phonon coupling strength from ab initio frozen-phonon approach
In this work, 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 electronphonon 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.
- Research Organization:
- Ames Laboratory (AMES), Ames, IA (United States)
- Sponsoring Organization:
- National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
- Grant/Contract Number:
- AC02-07CH11358
- OSTI ID:
- 1881898
- Report Number(s):
- IS-J-10,868; DMR-2132666; DMR-2132589; DE-AC02-07CH11358
- Journal Information:
- Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 7 Vol. 6; ISSN 2475-9953
- Publisher:
- American Physical Society (APS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
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