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First-principles study on the superconductivity of doped zirconium diborides

Show simple item record Nayak, Sanjay en_US SINGH, CHANDAN K. en_US Dahlqvist, Martin en_US Rosen, Johanna en_US Eklund, Per en_US Birch, Jens en_US 2022-06-16T04:23:35Z 2022-06-16T04:23:35Z 2022-04 en_US
dc.identifier.citation Physical Review Materials, 6(4), 044805. en_US
dc.identifier.issn 2475-9953 en_US
dc.identifier.uri en_US
dc.description.abstract Recent experiments [Barbero et al. Phys. Rev. B 95, 094505 (2017)] have established that bulk superconductivity (Tc∼8.3–8.7K) can be induced in AlB2− type ZrB2 and HfB 2, highly covalent refractory ceramics, by vanadium (V) doping. These AlB2−structured phases provide an alternative to earlier diamondlike or diamond-based superconducting and superhard materials. However, the underlying mechanism for doping-induced superconductivity in these materials is yet to be addressed. In this paper, we have used first-principles calculations to probe electronic structure, lattice dynamics, and electron-phonon coupling (EPC) in V-doped ZrB2 and consequently examine the origin of the superconductivity. We find that, while doping-induced stress weakens the EPC, the concurrently induced charges strengthen it. The calculated critical transition temperature (Tc) in electron (and V)-doped ZrB2 is at least one order of magnitude lower than experiments, despite considering the weakest possible Coulomb repulsion between electrons in the Cooper pair, hinting a complex origin of superconductivity in it. en_US
dc.language.iso en en_US
dc.publisher American Physical Society en_US
dc.subject Physics en_US
dc.subject 2022-JUN-WEEK3 en_US
dc.subject TOC-JUN-2022 en_US
dc.subject 2022 en_US
dc.title First-principles study on the superconductivity of doped zirconium diborides en_US
dc.type Article en_US
dc.contributor.department Dept. of Physics en_US
dc.identifier.sourcetitle Physical Review Materials en_US
dc.publication.originofpublisher Foreign en_US

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