کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1527058 995380 2007 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Dependence of structural properties of ZnO on high pressure
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
Dependence of structural properties of ZnO on high pressure
چکیده انگلیسی

We have carried out the first-principles total energy calculations to investigate the structural properties of ZnO, we report total energy calculations for ZnO in the B4 (wurtzite), B3 (zinc blende), B2 (cesium chloride), and B1 (rocksalt) crystal structure over a range of pressure and we present a description of the transition phases of ZnO. The calculations are based on the density functional theory and we have used both the generalized gradient approximation (GGA) and local density approximation (LDA) for the exchange and correlation potential. Our results for transition pressures and equilibrium lattice parameters as well as their dependence on pressure were compared with experimental data and previous calculations.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Chemistry and Physics - Volume 106, Issue 1, 15 November 2007, Pages 11–15
نویسندگان
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