کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1560870 1513928 2014 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Local structure, magnetic and electronic properties of N-doped α-Cr2O3 from the first-principles
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
Local structure, magnetic and electronic properties of N-doped α-Cr2O3 from the first-principles
چکیده انگلیسی
First-principles calculations based on the density functional theory (DFT) within the generalized gradient approximation (GGA) have been used to study the defective α-Cr2O3 crystal. Structural, electronic and magnetic properties have been investigated in the periodic crystalline structure containing one and/or two N impurities. Local structure of defective region reveals a polarization around the impurity due to the atomic distortions. Presence of the N atom reduces the band-gap width of the material. The dopant might induce a local energy state within the band-gap region for some specific impurity concentrations. Discovered changes upon the magnetic properties imply that chromium oxide might not act as an antiferromagnetic substance in the presence of N imperfection.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 81, January 2014, Pages 353-357
نویسندگان
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