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Impurities in FeAs-based superconductor, SrFe2As2, studied by first-principles calculations

✍ Scribed by Toshio Kamiya; Hidenori Hiramatsu; Takayoshi Katase; Masahiro Hirano; Hideo Hosono

Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 842 KB
Volume: 173
Category: Article
ISSN: 0921-5107
DOI: 10.1016/j.mseb.2010.01.051

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✦ Synopsis

We recently report that a superconducting transition is invoked by exposure to water vapor in undoped SrFe 2 As 2 , which occurs accompanied by shrinkage of the c-axis length of the unit cell. In this paper, we calculated structures and formation energies of O-/OH-related impurities and vacancies in SrFe 2 As 2 by first-principles calculations in order to find a model that explains the c-axis shrinkage in SrFe 2 As 2 . It was found that the incorporation of an O, OH or H 2 O molecule at an interstitial site cannot explain the c-axis shrinkage, and that formation of an As vacancy needs a large formation energy. While, Sr and Fe vacancies are formed with negative formation energies, and the Fe vacancy can explain the c-axis shrinkage.

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