High-temperature superconductivity in layered nitrides β-Li xMNCl (M = Ti, Zr, Hf): Insights from density functional theory for superconductors

Ryosuke Akashi, Kazuma Nakamura, Ryotaro Arita, Masatoshi Imada

研究成果: Article

36 引用 (Scopus)

抄録

We present an ab initio analysis with density functional theory for superconductors (SCDFT) to understand the superconducting mechanism of doped layered nitrides β-Li xMNCl (M=Ti, Zr, and Hf). The current version of SCDFT is based on the Migdal-Eliashberg theory and has been shown to reproduce accurately experimental superconducting-transition temperatures T c of a wide range of phonon-mediated superconductors. In the present case, however, our calculated T c≤4.3 K (M=Zr) and ≤10.5 K (M=Hf) are found to be less than half of the experimental T c. In addition, T c obtained in the present calculation increases with increasing doping concentration x, opposite to that observed in the experiment. Our results indicate that we need to consider some factors missing in the current SCDFT based on the Migdal-Eliashberg theory.

元の言語English
記事番号054513
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
86
発行部数5
DOI
出版物ステータスPublished - 2012 8 20
外部発表Yes

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Superconductivity
Nitrides
Superconducting materials
Density functional theory
nitrides
superconductivity
density functional theory
Superconducting transition temperature
transition temperature
Doping (additives)
Temperature
Experiments

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

これを引用

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abstract = "We present an ab initio analysis with density functional theory for superconductors (SCDFT) to understand the superconducting mechanism of doped layered nitrides β-Li xMNCl (M=Ti, Zr, and Hf). The current version of SCDFT is based on the Migdal-Eliashberg theory and has been shown to reproduce accurately experimental superconducting-transition temperatures T c of a wide range of phonon-mediated superconductors. In the present case, however, our calculated T c≤4.3 K (M=Zr) and ≤10.5 K (M=Hf) are found to be less than half of the experimental T c. In addition, T c obtained in the present calculation increases with increasing doping concentration x, opposite to that observed in the experiment. Our results indicate that we need to consider some factors missing in the current SCDFT based on the Migdal-Eliashberg theory.",
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T2 - Insights from density functional theory for superconductors

AU - Akashi, Ryosuke

AU - Nakamura, Kazuma

AU - Arita, Ryotaro

AU - Imada, Masatoshi

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N2 - We present an ab initio analysis with density functional theory for superconductors (SCDFT) to understand the superconducting mechanism of doped layered nitrides β-Li xMNCl (M=Ti, Zr, and Hf). The current version of SCDFT is based on the Migdal-Eliashberg theory and has been shown to reproduce accurately experimental superconducting-transition temperatures T c of a wide range of phonon-mediated superconductors. In the present case, however, our calculated T c≤4.3 K (M=Zr) and ≤10.5 K (M=Hf) are found to be less than half of the experimental T c. In addition, T c obtained in the present calculation increases with increasing doping concentration x, opposite to that observed in the experiment. Our results indicate that we need to consider some factors missing in the current SCDFT based on the Migdal-Eliashberg theory.

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