Hydrogenation-induced superconducting properties of MgB2 2 investigated using Migdal-Eliashberg formalism: Insights from a first-principles studyShow others and affiliations
2024 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 244, article id 113239Article in journal (Refereed) Published
Abstract [en]
Theoretical investigation of hydrogenation processes has applied to magnesium diborides under ambient conditions, which identified two structurally stable phases, i.e, Mg4B6H2 4 B 6 H 2 and Mg4B4H4. 4 B 4 H 4 . These identifications were evaluated through assessments of their lattice dynamics stability using density functional perturbation theory. Both phases exhibit metallic behavior within their electronic band structures. Our findings showcase the significant impact of anisotropic Migdal-Eliashberg calculations, enhancing the superconducting properties within this system and resulting in a notably higher T c of 34 K. Mg4B4H4 4 B 4 H 4 exhibits superconductivity with a T c of 17 K under atmospheric conditions, as determined by anisotropic Migdal-Eliashberg calculations. Our study underscores the wide range of structural variations achievable through the hydrogenation of MgB2 2 and highlights the crucial importance of hydrogen atom placement within these structures. In addition, the calculation result indicates the influence of band dispersion characteristics on Fermi velocity, a factor attributed to both anharmonicity and harmonicity, which plays a pivotal role in determining the superconducting properties of these materials.
Place, publisher, year, edition, pages
Elsevier, 2024. Vol. 244, article id 113239
Keywords [en]
Ternary hydride, Hydrogenation, Magnesium diboride, Superconductivity, Migdal-Eliashberg theory
National Category
Condensed Matter Physics Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:uu:diva-536696DOI: 10.1016/j.commatsci.2024.113239ISI: 001279993900001OAI: oai:DiVA.org:uu-536696DiVA, id: diva2:1891937
Funder
Swedish National Infrastructure for Computing (SNIC), 2022/6-188Swedish Research Council, VR-2020-044102024-08-232024-08-232024-08-23Bibliographically approved