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First-principles st...
First-principles study on the superconductivity of doped zirconium diborides
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- Nayak, Sanjay Kumar (author)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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- Singh, Chandan K. (author)
- Indian Inst Sci Educ & Res, India
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- Dahlqvist, Martin, 1982- (author)
- Linköpings universitet,Materialdesign,Tekniska fakulteten
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- Rosén, Johanna, 1975- (author)
- Linköpings universitet,Materialdesign,Tekniska fakulteten
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- Eklund, Per, Associate Professor, 1977- (author)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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- Birch, Jens, 1960- (author)
- Linköpings universitet,Tunnfilmsfysik,Tekniska fakulteten
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(creator_code:org_t)
- College Park, MD, United States : American Physical Society, 2022
- 2022
- English.
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In: Physical Review Materials. - College Park, MD, United States : American Physical Society. - 2475-9953. ; 6:4
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https://liu.diva-por... (primary) (Raw object)
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Abstract
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- Recent experiments [Barbero et al. Phys. Rev. B 95, 094505 (2017)] have established that bulk superconductivity (Tc ∼ 8.3-8.7 K) can be induced in AlB2-type ZrB2 and HfB2, highly covalent refractory ceramics, by vanadium (V) doping. These AlB2-structured phases provide an alternative to earlier diamon-like 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.
Subject headings
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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