کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1815451 1525244 2009 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles study of Mg incorporation at wurtzite InN (0 0 0 1) and (0001¯) surfaces
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
First-principles study of Mg incorporation at wurtzite InN (0 0 0 1) and (0001¯) surfaces
چکیده انگلیسی

In this article we investigate the energetics of Mg adsorption and incorporation at the InN(0 0 0 1) and InN(0001¯) surfaces by the method of total energy plane-wave expansions with ultra-soft pseudo potential technology based on the density functional theory (DFT) in the generalized approximation (GGA). It is found that for a 1/4 monolayer (ML) coverage of the InN(0 0 0 1) surface, Mg atoms preferentially adsorb at the bridge sites and T4 sites, but they are unstable when compared with Mg incorporated in the first three layers. For a 1/4 ML coverage of the InN(0001¯) surface, Mg atoms preferentially adsorb at the H3 sites with the formation energy of −3.49 (eV/(2×2) supercell), which is lower than that of the T4 sites, and the formation energy increases with increasing magnesium coverage. Further study shows that the formation energy for Mg atom is lower than that of In atom, which indicates that magnesium adsorption is more favorable in these conditions.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 404, Issues 8–11, 1 May 2009, Pages 1279–1282
نویسندگان
, , ,