کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1562503 | 999589 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic structure and magnetism of cubic Ga1âxEuxN and Al1âxEuxN using the LSDAÂ +Â U approach
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
First-principles calculations of the electronic structure and magnetic interaction of substitutional europium rare-earth impurity in cubic GaN and AlN have been performed using density-functional theory within the LSDAÂ +Â U approach (local spin-density approximation with Hubbard-U corrections). The LSDAÂ +Â U method is applied to the rare-earth 4Æ states. The Ga1âxEuxN and Al1âxEuxN are shown to be semiconductors, where the filled Æ states are located in the valence bands and the empty ones in the conduction bands. Magnetic interaction of the rare-earth ion with the host states at the valence and conduction band edges has been investigated and found to be relatively weak in comparison with Mn impurities. Further, the filled and empty Æ states are also shown to shift downwards and upwards in the valence and conduction bands, respectively, with increasing the U potentials.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 48, Issue 4, June 2010, Pages 743-748
Journal: Computational Materials Science - Volume 48, Issue 4, June 2010, Pages 743-748
نویسندگان
Z. Dridi, A. Lazreg, H. Rozale, B. Bouhafs,