کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1517751 | 1511595 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of CuxAg1âxI alloys
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We have performed first-principles calculations using full potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT) to investigate the fundamental properties of CuxAg1âxI alloys. We used both GGA96 [J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77 (1996) 3865.] and EVGGA [E. Engel, S.H. Vosko, Phys. Rev. B. 47 (1993) 13164.] generalized gradient approximations of the exchange-correlation energy that are based on the optimization of total energy and corresponding potential. Quantities such as lattice constants, bulk modulus, band gap, density of occupied states and effective mass were calculated as a function of copper molar fraction x. These parameters were found to depend non-linearly on alloy composition x, except the lattice parameter, which follows Vegard's law. The microscopic origins of the gap bowing were explained using the approach of Zunger and co-workers; we have concluded that the band-gap energy bowing was mainly caused by the chemical charge-transfer effect and the volume deformation , while the structural relaxation contribute to the gap bowing parameter at smaller magnitude. The calculated phase diagram shows a broad miscibility gap for this alloy with a high critical temperature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 70, Issue 7, July 2009, Pages 1055-1061
Journal: Journal of Physics and Chemistry of Solids - Volume 70, Issue 7, July 2009, Pages 1055-1061
نویسندگان
B. Amrani, F. El Haj Hassan, R. Khenata, H. Akbarzadeh,