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Hydrogenation-induced superconducting properties of MgB2 2 investigated using Migdal-Eliashberg formalism: Insights from a first-principles study
Chulalongkorn Univ, Fac Sci, Extreme Condit Phys Res Lab, Bangkok 10330, Thailand.;Chulalongkorn Univ, Fac Sci, Ctr Excellence Phys Energy Mat CE PEM, Dept Phys, Bangkok 10330, Thailand.;Minist Higher Educ Sci Res & Innovat, Thailand Ctr Excellence Phys, 328 Si Ayutthaya Rd, Bangkok 10400, Thailand..
Chulalongkorn Univ, Fac Sci, Extreme Condit Phys Res Lab, Bangkok 10330, Thailand.;Chulalongkorn Univ, Fac Sci, Ctr Excellence Phys Energy Mat CE PEM, Dept Phys, Bangkok 10330, Thailand.;Chulalongkorn Univ, Met & Mat Sci Res Inst, Soi Chula 12,Phayathai Rd, Bangkok 10330, Thailand..ORCID iD: 0000-0001-6747-1059
Huachiew Chalermprakiet Univ, Fac Sci & Technol, Div Phys Sci, Samut Prakarn 10540, Thailand.;Chiang Mai Univ, Fac Sci, Ctr Excellence Mat Sci & Technol, Chiang Mai 50200, Thailand..
Huachiew Chalermprakiet Univ, Fac Sci & Technol, Div Phys Sci, Samut Prakarn 10540, Thailand..
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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-2020-04410Available from: 2024-08-23 Created: 2024-08-23 Last updated: 2024-08-23Bibliographically approved

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Luo, Wei

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