Electron-phonon coupling strength from ab initio frozen-phonon approach

Sun, Yang; Zhang, Feng; Wang, Cai-Zhuang; Ho, Kai-Ming; Mazin, Igor I.; Antropov, Vladimir

doi:10.1103/physrevmaterials.6.074801

Title: Electron-phonon coupling strength from ab initio frozen-phonon approach

Journal Article · Tue Jul 05 00:00:00 EDT 2022 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.6.074801· OSTI ID:1881898

^[1]; Zhang, Feng ^[2]; Wang, Cai-Zhuang ^[2]; Ho, Kai-Ming ^[2]; Mazin, Igor I. ^[3]; Antropov, Vladimir ^[2]

Ames Lab., and Iowa State Univ., Ames, IA (United States); Columbia Univ., New York, NY (United States)
Ames Lab., and Iowa State Univ., Ames, IA (United States)
George Mason Univ., Fairfax, VA (United States)

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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Science Foundation (NSF)

Grant/Contract Number:: AC02-07CH11358; DMR-2132666; DMR-2132586

OSTI ID:: 1881898

Report Number(s):: IS-J-10,868; DMR-2132666; DMR-2132589; DE-AC02-07CH11358; TRN: US2308134

Journal Information:: Physical Review Materials, Vol. 6, Issue 7; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (33)

Superconductivity at 39 K in magnesium diboride Nagamatsu, Jun; Nakagawa, Norimasa; Muranaka, Takahiro Nature, Vol. 410, Issue 6824 https://doi.org/10.1038/35065039	journal	March 2001
Non-rigid-muffin-tin calculations of the electron-phonon interaction in simple metals Zdetsis, A. D.; Economou, E. N.; Papaconstantopoulos, D. A. Physical Review B, Vol. 24, Issue 6 https://doi.org/10.1103/PhysRevB.24.3115	journal	September 1981
Optical near-zone-center phonons and their interaction with electrons in ${YBa}_{2}$ ${Cu}_{3}$ $O_{7}$ : Results of the local-density approximation Rodriguez, C. O.; Liechtenstein, A. I.; Mazin, I. I. Physical Review B, Vol. 42, Issue 4 https://doi.org/10.1103/PhysRevB.42.2692	journal	August 1990
Electron-phonon coupling mechanisms for hydrogen-rich metals at high pressure Tanaka, K.; Tse, J. S.; Liu, H. Physical Review B, Vol. 96, Issue 10 https://doi.org/10.1103/PhysRevB.96.100502	journal	September 2017
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Phonon Dispersion and Electron-Phonon Coupling in ${MgB}_{2}$ and ${AlB}_{2}$ Bohnen, K. -P.; Heid, R.; Renker, B. Physical Review Letters, Vol. 86, Issue 25 https://doi.org/10.1103/PhysRevLett.86.5771	journal	June 2001
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Electron-phonon interaction in the normal and superconducting states of ${MgB}_{2}$ Kong, Y.; Dolgov, O. V.; Jepsen, O. Physical Review B, Vol. 64, Issue 2 https://doi.org/10.1103/PhysRevB.64.020501	journal	May 2001
Superconductivity of Metallic Boron in ${MgB}_{2}$ Kortus, J.; Mazin, I. I.; Belashchenko, K. D. Physical Review Letters, Vol. 86, Issue 20 https://doi.org/10.1103/PhysRevLett.86.4656	journal	May 2001
Electron-Phonon Interactions, $d$ Resonances, and Superconductivity in Transition Metals Gaspari, G. D.; Gyorffy, B. L. Physical Review Letters, Vol. 28, Issue 13 https://doi.org/10.1103/PhysRevLett.28.801	journal	March 1972
Machine learning for alloys Hart, Gus L. W.; Mueller, Tim; Toher, Cormac Nature Reviews Materials, Vol. 6, Issue 8 https://doi.org/10.1038/s41578-021-00340-w	journal	July 2021
Machine learning for continuous innovation in battery technologies Aykol, Muratahan; Herring, Patrick; Anapolsky, Abraham Nature Reviews Materials, Vol. 5, Issue 10 https://doi.org/10.1038/s41578-020-0216-y	journal	June 2020
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
High-Temperature Superconducting Phase in Clathrate Calcium Hydride CaH6 up to 215 K at a Pressure of 172 GPa Ma, Liang; Wang, Kui; Xie, Yu Physical Review Letters, Vol. 128, Issue 16 https://doi.org/10.1103/PhysRevLett.128.167001	journal	April 2022
Catalogue of flat-band stoichiometric materials Regnault, Nicolas; Xu, Yuanfeng; Li, Ming-Rui Nature, Vol. 603, Issue 7903 https://doi.org/10.1038/s41586-022-04519-1	journal	March 2022
Beyond Eliashberg Superconductivity in ${MgB}_{2}$ : Anharmonicity, Two-Phonon Scattering, and Multiple Gaps Liu, Amy Y.; Mazin, I. I.; Kortus, Jens Physical Review Letters, Vol. 87, Issue 8 https://doi.org/10.1103/PhysRevLett.87.087005	journal	August 2001
High-throughput discovery of high-temperature conventional superconductors Shipley, Alice M.; Hutcheon, Michael J.; Needs, Richard J. Physical Review B, Vol. 104, Issue 5 https://doi.org/10.1103/PhysRevB.104.054501	journal	August 2021
Recent advances and applications of machine learning in solid-state materials science Schmidt, Jonathan; Marques, Mário R. G.; Botti, Silvana npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0221-0	journal	August 2019
Effects of C, Cu, and Be substitutions in superconductingMgB2 Mehl, M. J.; Papaconstantopoulos, D. A.; Singh, D. J. Physical Review B, Vol. 64, Issue 14 https://doi.org/10.1103/PhysRevB.64.140509	journal	September 2001
Electronic structure, electron–phonon coupling, and multiband effects in MgB2 Mazin, I. I.; Antropov, V. P. Physica C: Superconductivity, Vol. 385, Issue 1-2 https://doi.org/10.1016/S0921-4534(02)02299-2	journal	March 2003
Machine learning in materials design and discovery: Examples from the present and suggestions for the future Gubernatis, J. E.; Lookman, T. Physical Review Materials, Vol. 2, Issue 12 https://doi.org/10.1103/PhysRevMaterials.2.120301	journal	December 2018
Computationally guided discovery of thermoelectric materials Gorai, Prashun; Stevanović, Vladan; Toberer, Eric S. Nature Reviews Materials, Vol. 2, Issue 9 https://doi.org/10.1038/natrevmats.2017.53	journal	August 2017
EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions Poncé, S.; Margine, E. R.; Verdi, C. Computer Physics Communications, Vol. 209 https://doi.org/10.1016/j.cpc.2016.07.028	journal	December 2016
Superconductive sodalite-like clathrate calcium hydride at high pressures Wang, H.; Tse, J. S.; Tanaka, K. Proceedings of the National Academy of Sciences, Vol. 109, Issue 17 https://doi.org/10.1073/pnas.1118168109	journal	April 2012
Giant Anharmonicity and Nonlinear Electron-Phonon Coupling in ${MgB}_{2}$ : A Combined First-Principles Calculation and Neutron Scattering Study Yildirim, T.; Gülseren, O.; Lynn, J. W. Physical Review Letters, Vol. 87, Issue 3 https://doi.org/10.1103/PhysRevLett.87.037001	journal	June 2001
First-principles calculation of the superconducting transition in ${MgB}_{2}$ within the anisotropic Eliashberg formalism Choi, Hyoung Joon; Roundy, David; Sun, Hong Physical Review B, Vol. 66, Issue 2 https://doi.org/10.1103/PhysRevB.66.020513	journal	July 2002
Raman spectrum and lattice parameters of ${MgB}_{2}$ as a function of pressure Goncharov, Alexander F.; Struzhkin, Viktor V.; Gregoryanz, Eugene Physical Review B, Vol. 64, Issue 10 https://doi.org/10.1103/PhysRevB.64.100509	journal	August 2001
Observation of Interband Pairing Interaction in a Two-Band Superconductor:MgB2 Geerk, J.; Schneider, R.; Linker, G. Physical Review Letters, Vol. 94, Issue 22 https://doi.org/10.1103/PhysRevLett.94.227005	journal	June 2005
Superconductivity of ${MgB}_{2}$ : Covalent Bonds Driven Metallic An, J. M.; Pickett, W. E. Physical Review Letters, Vol. 86, Issue 19 https://doi.org/10.1103/PhysRevLett.86.4366	journal	May 2001
Catalogue of topological electronic materials Zhang, Tiantian; Jiang, Yi; Song, Zhida Nature, Vol. 566, Issue 7745 https://doi.org/10.1038/s41586-019-0944-6	journal	February 2019
Machine learning for molecular and materials science Butler, Keith T.; Davies, Daniel W.; Cartwright, Hugh Nature, Vol. 559, Issue 7715 https://doi.org/10.1038/s41586-018-0337-2	journal	July 2018
Nanoparticle synthesis assisted by machine learning Tao, Huachen; Wu, Tianyi; Aldeghi, Matteo Nature Reviews Materials, Vol. 6, Issue 8 https://doi.org/10.1038/s41578-021-00337-5	journal	July 2021
Coexistence of covalent and metallic bonding in the boron intercalation superconductor ${MgB}_{2}$ Belashchenko, K. D.; Schilfgaarde, M. van; Antropov, V. P. Physical Review B, Vol. 64, Issue 9 https://doi.org/10.1103/PhysRevB.64.092503	journal	August 2001

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