کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5426429 1395889 2006 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio study of atomic geometry and electronic states of GaSb(0 0 1) reconstructions
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Ab initio study of atomic geometry and electronic states of GaSb(0 0 1) reconstructions
چکیده انگلیسی

We have employed the pseudopotential method and the density functional scheme to study the atomic geometry and electronic states of the GaSb(0 0 1) surface such as (1 × 3), c(2 × 6) and (4 × 3) reconstructions. It is found that both of (1 × 3) and c(2 × 6) reconstructions are characterised by metallic band structures, and thus violate the so-called electron counting rule, one of the main building principles of the stability of compound semiconductor surfaces. We establish that the stability of these reconstructions results from significant elastic deformation in the top atomic layers of the surface, a process which overcomes the penality incurred by the violation of the electron counting rule. The atomic geometry and electronic states for the two reconstructions are compared and contrasted with each other. The α and β phases of the (4 × 3) reconstruction also show large atomic relaxations but are semiconducting and obey the electron counting rule.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 600, Issue 18, 15 September 2006, Pages 3803-3808
نویسندگان
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