کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1814222 | 1025646 | 2008 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic properties and stability of ZnO from computational study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The ground-state properties of ZnO in the rock-salt (B1), CsCl (B2), zinc-blende (B3), wurtzite (B4), cinnabar, cmcm, d-ββ-tin, NiAs, Immm, and Imm2 structures were investigated using an accurate first-principles total-energy calculations based on the full-potential augmented plane-wave plus local orbitals (APW+lo)(APW+lo) method. The local density approximation was used for the exchange and correlation energy density functional. The ground state properties such as lattice parameter, bulk modulus and its pressure derivative as well as the structural phase stability were calculated and compared to the available experimental data and previous theoretical works.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 403, Issue 18, 1 September 2008, Pages 3154–3158
Journal: Physica B: Condensed Matter - Volume 403, Issue 18, 1 September 2008, Pages 3154–3158
نویسندگان
Y. Azzaz, S. Kacimi, A. Zaoui, B. Bouhafs,