کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1810423 | 1525238 | 2013 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic structures and structural phase transition mechanism of Sr2MgWO6Sr2MgWO6 from first-principles calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Electronic structures and structural phase transition mechanism of Sr2MgWO6Sr2MgWO6 from first-principles calculations Electronic structures and structural phase transition mechanism of Sr2MgWO6Sr2MgWO6 from first-principles calculations](/preview/png/1810423.png)
چکیده انگلیسی
We investigate the electronic structures of the cubic and tetragonal phases of Sr2MgWO6Sr2MgWO6. Calculated electronic structures show that the two phases are both wide indirect band gap semiconductors. Our phonon calculations indicate that the structural phase transition from cubic to tetragonal phase is because the phonon frequencies of Γ4+ modes become imaginary. Our variable cell-shape relaxation results imply that a symmetry-allowed intermediate trigonal phase could be realized.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 408, 1 January 2013, Pages 110–114
Journal: Physica B: Condensed Matter - Volume 408, 1 January 2013, Pages 110–114
نویسندگان
San-Dong Guo, Bang-Gui Liu,