2026-09-20T15:00:09Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:n1mx8-y9r67 2026-08-18T09:00:02Z community-mcarchive openaire_data

Bispo da Silva, Thalis Henrique Bispo da Silva, Thalis Henrique Wang, Hai-Chen Tiago Frederico Teixeira, Cerqueira Di Cataldo, Simone Botti, Silvana Marques, Miguel Alexandre Lopes 2026-08-18 <p>Electrical conductivity is a key property for the design of new metallic conductors, but its accurate first-principles prediction is computationally expensive, which has limited its exploration in high-throughput materials screening. In the associated work, we combine machine-learning surrogate models with density-functional theory (DFT) and density-functional perturbation theory (DFPT) to screen approximately 2.8 million inorganic compounds from the Alexandria database for metallic electrical conductivity, using the electron–phonon coupling constant λ from Eliashberg theory as a proxy for scattering strength. From this pool, only the compounds predicted to exceed a high-conductivity threshold were carried forward for explicit electron–phonon coupling calculations and Boltzmann transport theory using the EPW code, solving the iterative linearized Boltzmann transport equation (BTE), narrowing the candidates down to 52 top-performing compounds. This dataset provides the DFT, DFPT, and EPW input and output files for these 52 candidates, together with 24 elemental benchmark metals and 3 spin-orbit-coupling reruns computed for validation.</p> application/zip application/octet-stream https://doi.org/10.24435/materialscloud:4d-hv oai:materialscloud.org:n1mx8-y9r67 mcid:2026.161 eng Materials Cloud https://doi.org/10.48550/arXiv.2605.22167 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:4z-4m info:eu-repo/semantics/openAccess Creative Commons Zero v1.0 Universal https://creativecommons.org/publicdomain/zero/1.0/legalcode Quantum ESPRESSO EPW Eletrical Conductivity High-Throughput Machine Learning High-throughput study of electrical conductivity in ordered metals info:eu-repo/semantics/other