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

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 MgB${}_{\text{2}}$, where the high-temperature superconductivity is known to be driven largely by the zone-center modes, and compare it to a sister compound AlB${}_{\text{2}}$. 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.

References in corpus (16)

• EPW: Electron-phonon coupling, transport and superconducting properties using maximally localized Wannier functions
• Superconductivity of metallic boron in MgB_2
• Beyond Eliashberg superconductivity in MgB2: anharmonicity, two-phonon scattering, and multiple gaps
• Superconductive "sodalite"-like clathrate calcium hydride at high pressures
• Catalogue of Topological Electronic Materials
• Superconductivity of MgB2: Covalent Bonds Driven Metallic
• Electron-phonon interaction in the normal and superconducting states of MgB2
• Phonon dispersion and electron-phonon coupling in MgB_2 and AlB_2
• Giant anharmonicity and non-linear electron-phonon coupling in MgB${}_2$; A combined first-principles calculations and neutron scattering study
• First-Principles Calculation of the Superconducting Transition in MgB2 within the Anisotropic Eliashberg Formalism
• Electronic Structure, Electron-Phonon Coupling, and Multiband Effects in MgB2
• Nature of bonding and electronic structure in MgB2, a boron intercalation superconductor
• Raman spectrum and lattice parameters of MgB2 as a function of pressure
• High-throughput discovery of high-temperature conventional superconductors
• Electron-phonon coupling mechanisms for hydrogen-rich metals at high pressure
• Effects of C, Cu and Be substitutions in superconducting MgB2

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• Prediction of superconductivity in metallic boron-carbon compounds from 0 to 100 GPa by high-throughput screening
• Role of Ward-Takahashi identity in an electron-phonon coupled system -- Revisiting phonon shift current
• Electron-phonon coupling in copper-substituted lead phosphate apatite