کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8164749 | 1525715 | 2014 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic and atomic structures of KFe2Se2 grain boundaries
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The electronic and atomic structures of the twist and tilt grain boundaries (GB) of the iron-based superconductor KFe2Se2 are studied based on the simulations of the first principles density functional theory. Our results have clarified that the Σ5[0 0 1] twist grain boundary of KFe2Se2 with layered structure has the lower grain-boundary energy. The local structure and the main features of the basic electronic structure within the [0 0 1] twist grain-boundary region have small differences compared with those in KFe2Se2 crystal. The large fluctuations of the charges and magnetic moments are found in the [0 0 1] tilt grain-boundary regions, especially the former are more prominent. The bi-collinear anti-ferromagnetic order is the most stable magnetic order even with grain boundaries in the bulk. The 5aÃ5a superstructure of Fe-vacancies in K2Fe4Se5 phase is intrinsically related to the coincident-site lattice of Σ5[0 0 1] twist grain boundary.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica C: Superconductivity and its Applications - Volume 497, 15 February 2014, Pages 110-118
Journal: Physica C: Superconductivity and its Applications - Volume 497, 15 February 2014, Pages 110-118
نویسندگان
Wei Fan, Da-Yong Liu, Zhi Zeng,