کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1613735 | 1516315 | 2013 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Hybrid functional study of structural, electronic and magnetic properties of S-doped ZnO with and without neutral vacancy
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Hybrid functional study of structural, electronic and magnetic properties of S-doped ZnO with and without neutral vacancy Hybrid functional study of structural, electronic and magnetic properties of S-doped ZnO with and without neutral vacancy](/preview/png/1613735.png)
چکیده انگلیسی
The structural and electronic properties of S-doped ZnO are investigated by density functional theory (DFT) and empirical pseudopotential method (EPM). Using the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional with an adjusted mixing coefficient α, we obtain a good agreement on lattice parameters and band gap energy with the available experimental data. We have also investigate the Zn-vacancy effects on the electronic and magnetic properties of S-doped ZnO. Our calculations demonstrate that S impurity prefers to be close to the cation vacancy in the apical position. The magnetic analysis with the HSE functional shows a triplet state character with a total magnetic moment of 1.81 μB, which is mainly arises from the p-orbitals of the atoms around the Zn-vacancy (15% from S, 12% from Zn and 73% from O-atoms). The substitution of S by an isovalent atom decreases the total magnetic moments of the system and weakens the local triplet state without destroying it.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 578, 25 November 2013, Pages 602-608
Journal: Journal of Alloys and Compounds - Volume 578, 25 November 2013, Pages 602-608
نویسندگان
M. Debbichi, T. Sakhraoui, L. Debbichi, M. Said,