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The possible emergence of superconductivity in layered metal boride carbide compounds MB2C2 (M = Sc, Y, Be, Ca) was investigated using DFT calculations upon the topology of the boron–carbon network and the nature of the metal. ScB2C2 and YB2C2 show metallic and superconductive properties with low critical temperatures (Tc). The semi-conducting BeB2C2 compound may show superconductivity upon carrier doping with a high Tc of 47.8 K by hole doping – comparable to the structurally related MgB2 superconductor –, but with a low Tc by electron doping. In contrast, the semi-conducting CaB2C2 compound is predicted to be superconductor by hole and electron doping but with low Tcs. These differences arise from the spatial distribution of electrons at the Fermi level. For compounds with low Tcs, electrons at the Fermi level are localized primarily on B and C π states perpendicular to the BC layers, experiencing minimal influence from atomic oscillations, resulting in weak electron-phonon interactions. Conversely, for high Tc, electrons are found in σ-bonding states, leading to strong electron-phonon interactions. Electrons at the Fermi level in boron–carbon σ-bonding states seem to be a prerequisite to expect high Tc superconductivity in this kind of compound.

権利情報:

• In Copyright
  This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic Chemistry, copyright © 2024 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.inorgchem.4c02221.

キーワード: boron, carbon, superconductivity, B2C2, layered material

刊行年月日: 2024-11-04

出版者: American Chemical Society (ACS)

掲載誌:

• Inorganic Chemistry (ISSN: 1520510X) vol. 63 issue. 44 p. 20975-20983

研究助成金:

原稿種別: 著者最終稿 (Accepted manuscript)

MDR DOI: https://doi.org/10.48505/nims.5086

公開URL: https://doi.org/10.1021/acs.inorgchem.4c02221

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更新時刻: 2025-10-23 08:30:15 +0900

MDRでの公開時刻: 2025-10-23 08:18:18 +0900