کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1788314 | 1023465 | 2011 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Hybrid functional study on structural and electronic properties of oxides
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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 hybrid functional method within the HSE06 scheme is tested on various oxides such as TiO2, SrTiO3, ZnO, SnO2, MgO, SiO2, and Al2O3. Since the canonical mixing parameter still underestimates the energy gap, we optimize it by fitting the energy gap to the experimental value. It is found that optimized values lie between 0.2 and 0.4 depending on the material. The structural properties are examined and the lattice parameters calculated with the HSE06 functional are in better agreement with experiment compared to (semi)local functional results. The relative shifts in the valence and conduction edges are provided, which can serve as first-order corrections to the semilocal functional results on defect levels or interfacial band offsets.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Current Applied Physics - Volume 11, Issue 3, Supplement, May 2011, Pages S337–S340
Journal: Current Applied Physics - Volume 11, Issue 3, Supplement, May 2011, Pages S337–S340
نویسندگان
Sohee Park, Bora Lee, Sang Ho Jeon, Seungwu Han,