کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1625503 | 1516427 | 2008 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Realizing the semiconducting state of delafossite AgFeO2 by GGA + U calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The electronic structures of delafossite-type oxide AgFeO2 have been calculated by using the full potential linearlized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA) and GGA + U. It was found that the GGA calculations lead to a metallic state for AgFeO2 which is in contradiction with the experiment that AgFeO2 is a semiconductor. By taking into account the Hubbard interaction parameter U, the GGA + U calculations produce a semiconducting state for AgFeO2 when U > 0.68 eV. An energy band gap which is the gap between the highest occupied valance band of Ag-3d and the lowest upper Hubbard band of Fe-3d was predicted to be 1.15 eV with an effective Ueff = 7.86 eV.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 449, Issues 1–2, 31 January 2008, Pages 366–370
Journal: Journal of Alloys and Compounds - Volume 449, Issues 1–2, 31 January 2008, Pages 366–370
نویسندگان
Khuong P. Ong, Kewu Bai, Ping Wu,