کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10713991 1025562 2012 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Electronic and magnetic properties of Mn-doped ZnO: Total-energy calculations
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Electronic and magnetic properties of Mn-doped ZnO: Total-energy calculations
چکیده انگلیسی
Based on the spin generalized gradient approximation (σGGA) of the density functional theory (DFT), the structural, magnetic, and electronic properties of Mn-doped ZnO structure have thoroughly been investigated. It is found that the Mn atom prefers to substitute one of the Zn atoms, producing the energetically most stable configuration for the Mn-doped ZnO structure. Employing the Hubbard potential within the calculations suggests various changes and modifications to the structural, magnetic and electronic properties of the Mn-doped ZnO. Our calculations reveal that the local magnetic moment at the Mn site using the ordinary σGGA functional is 4.84 μB/Mn, which is smaller than that evaluated by including the Hubbard potential of 5.04 μB/Mn. Overall, the electronic band structure of the system, within the σGGA+U, is half-metallic, with metallic nature for the majority state and semiconducting nature for the minority state. Simulated scanning tunneling microscopy (STM) images for both unoccupied and occupied states indicate siginficant brightness on both Zn and Mn atoms and much brighter protrusions around the O atoms, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 407, Issue 19, 1 October 2012, Pages 3975-3981
نویسندگان
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