کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1530191 | 1511989 | 2010 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Impurities in FeAs-based superconductor, SrFe2As2, studied by first-principles calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
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چکیده انگلیسی
We recently report that a superconducting transition is invoked by exposure to water vapor in undoped SrFe2As2, 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 SrFe2As2 by first-principles calculations in order to find a model that explains the c-axis shrinkage in SrFe2As2. It was found that the incorporation of an O, OH or H2O 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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Science and Engineering: B - Volume 173, Issues 1–3, 15 October 2010, Pages 244–247
Journal: Materials Science and Engineering: B - Volume 173, Issues 1–3, 15 October 2010, Pages 244–247
نویسندگان
Toshio Kamiya, Hidenori Hiramatsu, Takayoshi Katase, Masahiro Hirano, Hideo Hosono,