First-Principles Studies for the Hydrogen Doping Effects on Iron-Based Superconductors
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概要
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We study hydrogen doping effects in an iron-based superconductor LaFeAsO1-y by using the first-principles calculation and explore a reason why the superconducting transition temperature is remarkably enhanced by the hydrogen doping. The present calculations reveal that a hydrogen cation stably locating close to an iron atom attracts a negatively-charged FeAs layer and results in structural distortion favorable for further high temperature transition. In fact, the lattice constant a averaged over the employed supercell shrinks and then the averaged As--Fe--As angle \alpha approaches 109.47° with increasing the hydrogen doping amount. Moreover, the calculations clarify electron doping effects of the solute hydrogen and resultant Fermi-level shift. These insights are useful for design of high transition-temperature iron-based superconductors.
- 2011-07-15
著者
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NAKAMURA Hiroki
CCSE, Japan Atomic Energy Agency
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Nakamura Hiroki
CCSE, Japan Atomic Energy Agency, Taito, Tokyo 110-0015, Japan
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MACHIDA Masahiko
CCSE, JAERI
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